BPNUQXPIQBZCMR-LJQANCHMSA-N Cc1c2cc(ccc2n[nH]1)c1cc(cnc1)OC[C@@H](Cc1ccccc1)N 23647015 1 NB2011_DRx 10001 0 0 1 100% 0 WJEOLQLKVOPQFV-UHFFFAOYSA-N Cc1c(cc(cc1)NC(=O)c1ccc(cc1)CN1CCN(CC1)C)Nc1nc(cs1)c1cnccc1 10074640 1 NB2011_DRx 10001 0 0 1 100% 0 MPVGZUGXCQEXTM-UHFFFAOYSA-N Fc1c(NC(=O)Nc2ccc(c3c4c([nH]nc4N)ccc3)cc2)cc(cc1)C 11485656 1 NB2011_DRx 10001 0 0 1 100% 0 CVWXJKQAOSCOAB-UHFFFAOYSA-N CC(C)(C)c1cc(no1)NC(=O)Nc1ccc(cc1)c1cn2c3c(cc(cc3)OCCN3CCOCC3)sc2n1 24889392 1 NB2011_DRx 10001 0 0 1 100% 0 RITAVMQDGBJQJZ-UHFFFAOYSA-N CNC(=O)c1ccccc1Sc1cc2c(cc1)c(n[nH]2)C=Cc1ccccn1 3086685 1 NB2011_DRx 160 1 1 0 100% 1 RAHBGWKEPAQNFF-UHFFFAOYSA-N O=C(Nc1cc2NCC(c2cc1)(C)C)c1c(NCc2ccncc2)nccc1 11667893 1 NB2011_DRx 10001 0 0 1 100% 0 ODPGGGTTYSGTGO-UHFFFAOYSA-N FC(F)(F)c1c(CN2CCN(CC2)CC)ccc(NC(=O)Nc2ccc(Oc3ncnc(NC)c3)cc2)c1 11409972 1 NB2011_DRx 60 1 1 0 100% 1 OVPNQJVDAFNBDN-UHFFFAOYSA-N C1CNCCC1NC(=O)c1c(cn[nH]1)NC(=O)c1c(cccc1Cl)Cl 11338033 1 NB2011_DRx 10001 0 0 1 100% 0 QYZOGCMHVIGURT-UHFFFAOYSA-N Fc1cc(NC(=O)Cc2[nH]nc(Nc3ncnc4c3ccc(OCCCN(CCO)CC)c4)c2)ccc1 16007391 1 NB2011_DRx 10001 0 0 1 100% 0 XXJWYDDUDKYVKI-UHFFFAOYSA-N Cc1cc2c([nH]1)ccc(c2F)Oc1ncnc2cc(c(cc12)OC)OCCCN1CCCC1 9933475 1 NB2011_DRx 10001 0 0 1 100% 0 CYOHGALHFOKKQC-UHFFFAOYSA-N Cn1cnc2c1cc(c(c2F)Nc1c(cc(cc1)Br)Cl)C(=O)NOCCO 10127622 1 NB2011_DRx 10001 0 0 1 100% 0 XQVVPGYIWAGRNI-QFIPXVFZSA-N CC[C@H]1C(=O)N(c2cnc(nc2N1C1CCCC1)Nc1c(cc(cc1)C(=O)NC1CCN(CC1)C)OC)C 86295201 1 NB2011_DRx 10001 0 0 1 100% 0 FCLPVPNWFDOVKL-DQSJHHFOSA-N c1ccc2c(c1)/C(=C(/Nc1ccc(cc1)N(C(=O)CN1CCN(CC1)C)C)\c1ccccc1)/C(=O)N2 - 1 NB2011_DRx 210 1 1 0 100% 1 ULXXDDBFHOBEHA-INIZCTEOSA-N CN(C)CC=CC(=O)Nc1c(cc2c(c1)c(ncn2)Nc1cc(c(cc1)F)Cl)O[C@H]1CCOC1 57519523 1 NB2011_DRx 10001 0 0 1 100% 0 MVCOAUNKQVWQHZ-UHFFFAOYSA-N C(=O)(Nc1c2c(c(cc1)OCCN1CCOCC1)cccc2)Nc1cc(nn1c1ccc(cc1)C)C(C)(C)C 156422 1 NB2011_DRx 10001 0 0 1 100% 0 PSPFQEBFYXJZEV-UHFFFAOYSA-N Cc1cc2c(cc1)nc(c1ncc(n21)C)NCCN 9813758 1 NB2011_DRx 10001 0 0 1 100% 0 OUSFTKFNBAZUKL-UHFFFAOYSA-N s1c(NC(=O)C2CCNCC2)ncc1SCc1oc(C(C)(C)C)cn1 3025986 1 NB2011_DRx 10001 0 0 1 100% 0 WCWUXEGQKLTGDX-NSHDSACASA-N Cc1cc2c([nH]1)ccc(c2F)Oc1ncnn2c1c(c(c2)OC[C@H](C)O)C 11703421 1 NB2011_DRx 10001 0 0 1 100% 0 UIARLYUEJFELEN-FMLDBKJISA-N C[C@]12[C@@](C[C@H](O1)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c13)CNC4=O)(CO)O 14096317 1 NB2011_DRx 9.3 1 1 0 100% 1 KCOYQXZDFIIGCY-CZIZESTLSA-N Fc1c2=C(N)/C(=c/3\[nH]c4cc(N5CCN(CC5)C)ccc4[nH]3)/C(=O)N=c2ccc1 - 1 NB2011_DRx 10001 0 0 1 100% 0 YABJJWZLRMPFSI-UHFFFAOYSA-N FC(F)(F)c1ccc(Nc2n(c3c(n2)cc(Oc2cc(ncc2)c2[nH]c(cn2)C(F)(F)F)cc3)C)cc1 11656518 1 NB2011_DRx 6400 0 0 1 100% 0 OMZCMEYTWSXEPZ-UHFFFAOYSA-N Clc1cc(Nc2ncnc3c2cc(NC(=O)C=C)c(OCCCN2CCOCC2)c3)ccc1F 156414 1 NB2011_DRx 10001 0 0 1 100% 0 GFMMXOIFOQCCGU-UHFFFAOYSA-N C1CC1CONC(=O)c1c(c(c(cc1)F)F)Nc1c(cc(cc1)I)Cl 6918454 1 NB2011_DRx 10001 0 0 1 100% 0 UJLAWZDWDVHWOW-DGCLKSJQSA-N O=C(N1C[C@@H](N(c2ncnc3[nH]ccc23)C)[C@@H](CC1)C)CC#N 9966538 1 NB2011_DRx 120 1 1 0 100% 1 KTEIFNKAUNYNJU-GFCCVEGCSA-N C[C@H](c1c(ccc(c1Cl)F)Cl)Oc1c(ncc(c1)c1cn(nc1)C1CCNCC1)N 11626560 Crizotinib 1 NB2011_DRx 320 1 1 0 100% 1 ZBNZXTGUTAYRHI-UHFFFAOYSA-N c1c(C(=O)Nc2c(cccc2Cl)C)sc(Nc2cc(nc(C)n2)N2CCN(CCO)CC2)n1 3062316 Dasatinib 1 NB2011_DRx 10001 0 0 1 100% 0 AAKJLRGGTJKAMG-UHFFFAOYSA-N C#Cc1cc(Nc2c3cc(OCCOC)c(OCCOC)cc3ncn2)ccc1 176870 Erlotinib 1 NB2011_DRx 630 1 1 0 100% 1 CXQHYVUVSFXTMY-UHFFFAOYSA-N COc1cc2c(ccnc2cc1OCCCN1CCOCC1)Oc1c(cc(cc1)NC(=O)C1(CC1)C(=O)Nc1ccc(cc1)F)F 42642645 1 NB2011_DRx 21 1 1 0 100% 1 BIIVYFLTOXDAOV-YVEFUNNKSA-N CN1CC[C@@H]([C@@H](C1)O)c1c2oc(cc(=O)c2c(O)cc1O)c1c(Cl)cccc1 5287969 1 NB2011_DRx 10001 0 0 1 100% 0 DEZZLWQELQORIU-UHFFFAOYSA-N C1CC(=NO)c2c1cc(cc2)c1cn(nc1c1ccncc1)CCO 57519545 1 NB2011_DRx 10001 0 0 1 100% 0 LHNIIDJUOCFXAP-UHFFFAOYSA-N CS(=O)(=O)N1CCN(CC1)Cc1cc2c(s1)c(nc(n2)c1c2cn[nH]c2ccc1)N1CCOCC1 17755052 1 NB2011_DRx 10001 0 0 1 100% 0 XGALLCVXEZPNRQ-UHFFFAOYSA-N C1COCCN1CCCOc1c(cc2c(c1)/c(=N/c1cc(Cl)c(F)cc1)/nc[nH]2)OC 123631 Gefitinib 1 NB2011_DRx 10001 0 0 1 100% 0 XWFUWIOJOVXAMS-FXIRQEPWSA-N CNC(=O)c1c(cccc1F)NC1=NC(=N[C@H]2[C@@H]1C=CN2)Nc1cc2c(cc1OC)CCN2C(=O)CN(C)C - 1 NB2011_DRx 1500 1 1 0 100% 1 ZHJGWYRLJUCMRT-QGZVFWFLSA-N C1N(CCN(C1)C)Cc1cc2c(cc1)ncn2c1cc(c(s1)C(=O)N)O[C@H](C)c1c(cccc1)C(F)(F)F 15983966 1 NB2011_DRx 10001 0 0 1 100% 0 KGPGFQWBCSZGEL-ZDUSSCGKSA-N CCn1c2c(c(ncc2OC[C@H]2CCCNC2)C#CC(C)(C)O)nc1c1nonc1N 16725726 1 NB2011_DRx 10001 0 0 1 100% 0 MYQAUKPBNJWPIE-UHFFFAOYSA-N O(c1c(OC)cc(Cc2c(nc(nc2)N)N)cc1)Cc1ccc(OC)cc1 11617559 2 NB2011_DRx;NB2016_GPCR 10001;-8.3 0;0 0 2 100% 0 JWNPDZNEKVCWMY-UHFFFAOYSA-N CCOc1c(cc2c(c1)ncc(c2Nc1cc(c(cc1)OCc1ccccn1)Cl)C#N)NC(=O)C=CCN(C)C 53398697 1 NB2011_DRx 10001 0 0 1 100% 0 KTUFNOKKBVMGRW-UHFFFAOYSA-N c1cc(cnc1)c1ccnc(n1)Nc1c(ccc(c1)NC(=O)c1ccc(cc1)CN1CCN(C)CC1)C 5291 Imatinib 1 NB2011_DRx 10001 0 0 1 100% 0 HFNKQEVNSGCOJV-OAHLLOKOSA-N C1CCC(C1)[C@@H](CC#N)n1cc(cn1)c1c2cc[nH]c2ncn1 25126798 Ruxolitinib 1 NB2011_DRx 10001 0 0 1 100% 0 OLESUNNHPSUJLS-UHFFFAOYSA-N CC(CC(=O)N1CCC(CC1)c1cc(c(cc1)NC(=O)c1nc(c[nH]1)C#N)C1=CCCCC1)C - 1 NB2011_DRx 2200 1 1 0 100% 1 SHPFDGWALWEPGS-UHFFFAOYSA-N c1c2c(cc(c1OC)OC)nccc2Oc1ccc(c(c1)OC)NC(=O)N[C@@H](c1sccn1)C 9869779 1 NB2011_DRx 10001 0 0 1 100% 0 YYLKKYCXAOBSRM-UHFFFAOYSA-N C1CN(CCN1)C(=O)c1ccc(cc1)C=Cc1n[nH]c2ccccc12 67089852 1 NB2011_DRx 580 1 1 0 100% 1 BCFGMOOMADDAQU-UHFFFAOYSA-N CS(=O)(=O)CCNCc1ccc(o1)c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 208908 Lapatinib 1 NB2011_DRx 10001 0 0 1 100% 0 UUADYKVKJIMIPA-UHFFFAOYSA-N Cn1cc(c2ccccc12)C1=C(C(=O)NC1=O)c1cn(c2ccccc12)C1CCN(CC1)Cc1ccccn1.Cl 176166 1 NB2011_DRx 3400 0 0 1 100% 0 ZCBUQCWBWNUWSU-SFHVURJKSA-N C1Cn2cc(c3c2cccc3)C2=C(C(=O)NC2=O)c2cn(c3c2cccc3)CCO[C@@H]1CN(C)C 153999 1 NB2011_DRx 10001 0 0 1 100% 0 ZNOLRTPMNMPLHY-UHFFFAOYSA-N Cc1c(cccn1)C(=O)Nc1c2c(cc(c1OC)Cl)c1c([nH]2)cncc1 9929127 1 NB2011_DRx 10001 0 0 1 100% 0 UXXQOJXBIDBUAC-UHFFFAOYSA-N O(CCCN1CCCCC1)c1cc2ncnc(N3CCN(CC3)C(=O)Nc3ccc(OC(C)C)cc3)c2cc1OC 3038522 1 NB2011_DRx 10001 0 0 1 100% 0 HHFBDROWDBDFBR-UHFFFAOYSA-N Clc1cc2c(c3nc(ncc3CN=C2c2c(F)cccc2F)Nc2ccc(cc2)C(=O)O)cc1 11712649 1 NB2011_DRx 2400 1 1 0 100% 1 HHZIURLSWUIHRB-UHFFFAOYSA-N Cc1c(cc(cc1)C(=O)Nc1cc(cc(c1)n1cc(nc1)C)C(F)(F)F)Nc1nccc(n1)c1cnccc1 644241 Nilotinib 1 NB2011_DRx 10001 0 0 1 100% 0 CUIHSIWYWATEQL-UHFFFAOYSA-N S(=O)(=O)(N)c1c(ccc(Nc2nc(N(c3cc4nn(c(c4cc3)C)C)C)ccn2)c1)C 10113978 Pazopanib 1 NB2011_DRx 10001 0 0 1 100% 0 VAARYSWULJUGST-UHFFFAOYSA-N Cn1c2nc(ncc2cc(c1=O)c1c(cccc1Cl)Cl)Nc1cc(ccc1)SC 447077 1 NB2011_DRx 360 1 1 0 100% 1 OYONTEXKYJZFHA-OAQYLSRUSA-N Cc1c([nH]c(c1C(=O)N1CCC[C@@H]1CN1CCCC1)C)C=C1c2c(ccc(c2)S(=O)(=O)Cc2c(cccc2Cl)Cl)NC1=O 66596670 1 NB2011_DRx 10001 0 0 1 100% 0 TUVCWJQQGGETHL-UHFFFAOYSA-N O1CCN(CC1)c1nc(nc2c1oc1ncccc21)c1cc(O)ccc1 9884685 1 NB2011_DRx 10001 0 0 1 100% 0 BMGQWWVMWDBQGC-PZFYLCKJSA-N O1[C@]2(n3c4c5n([C@@H]1C[C@H](N(C)C(=O)c1ccccc1)[C@@H]2OC)c1c(c5c2c(c4c4c3cccc4)CNC2=O)cccc1)C 24202429 1 NB2011_DRx 83 1 1 0 100% 1 YZDJQTHVDDOVHR-UHFFFAOYSA-N CCCS(=O)(=O)Nc1c(c(c(cc1)F)C(=O)c1c[nH]c2ncc(cc12)Cl)F 24180719 1 NB2011_DRx 10001 0 0 1 100% 0 MTICIDWIKCANDD-UHFFFAOYSA-N CC(C)n1c2c(c(=C3C=c4cc(ccc4=N3)O)[nH]1)c(ncn2)N - 1 NB2011_DRx 1200 1 1 0 100% 1 YCOYDOIWSSHVCK-UHFFFAOYSA-N Clc1ccc(Nc2nnc(c3c2cccc3)Cc2ccncc2)cc1 151194 1 NB2011_DRx 10001 0 0 1 100% 0 NHHQJBCNYHBUSI-UHFFFAOYSA-N CC1(C(=O)Nc2c(O1)ccc(n2)Nc1nc(ncc1F)Nc1cc(c(c(c1)OC)OC)OC)C 11213558 Tamatinib 1 NB2011_DRx 25 1 1 0 100% 1 JRNJNYBQQYBCLE-UHFFFAOYSA-N COc1c(c(c(cc1)F)F)C(=O)c1cnc(nc1N)NC1CCN(CC1)S(=O)(=O)C 6918852 1 NB2011_DRx 10001 0 0 1 100% 0 CDMGBJANTYXAIV-HHHXNRCGSA-N O=[S@](C)c1ccc(cc1)c1[nH]c(c2ccncc2)c(n1)c1ccc(cc1)F 40467016 1 NB2011_DRx 10001 0 0 1 100% 0 BCZUAADEACICHN-UHFFFAOYSA-N Cn1cc(cn1)c1nn2c(nnc2Sc2cc3c(cc2)nccc3)cc1 24779724 1 NB2011_DRx 10001 0 0 1 100% 0 UBPYILGKFZZVDX-UHFFFAOYSA-N CN1CCN(CC1)CCCOc1c(cc2c(c1)ncc(c2Nc1cc(c(cc1Cl)Cl)OC)C#N)OC 5328940 Bosutinib 1 NB2011_DRx 10001 0 0 1 100% 0 MLDQJTXFUGDVEO-UHFFFAOYSA-N c1c(ccc(c1C(F)(F)F)Cl)NC(=O)Nc1ccc(cc1)Oc1ccnc(c1)C(=O)NC 216239 Sorafenib 1 NB2011_DRx 2300 1 1 0 100% 1 HKSZLNNOFSGOKW-FYTWVXJKSA-N O1[C@@H]2C[C@H]([C@H]([C@@]1(C)n1c3c4c(c5c(c3c3c1cccc3)CNC5=O)c1c(cccc1)n24)OC)NC 44259 1 NB2011_DRx 2.5 1 1 0 100% 1 CTNPALGJUAXMMC-PMFHANACSA-N Fc1cc2/C(=C/c3[nH]c(c(c3C)C(=O)NC[C@H](O)CN3CCOCC3)C)/C(=O)Nc2cc1 10138259 1 NB2011_DRx 1500 1 1 0 100% 1 WINHZLLDWRZWRT-ATVHPVEESA-N Cc1c(c(C)c(/C=C\2/c3cc(ccc3NC2=O)F)[nH]1)C(=O)NCCN(CC)CC 5329102 Sunitinib 1 NB2011_DRx 680 1 1 0 100% 1 QQWUGDVOUVUTOY-UHFFFAOYSA-N CC(C)S(=O)(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1c(cc(cc1)N1CCC(CC1)N1CCN(CC1)C)OC 16038120 1 NB2011_DRx 1.8 1 1 0 100% 1 UJIAQDJKSXQLIT-UHFFFAOYSA-N c1cc(cc(c1)O)c1nc2c(nc1c1cc(ccc1)O)nc(nc2N)N 10427712 1 NB2011_DRx 10001 0 0 1 100% 0 JOOXLOJCABQBSG-UHFFFAOYSA-N Cc1cnc(nc1Nc1cc(ccc1)S(=O)(=O)NC(C)(C)C)Nc1ccc(cc1)OCCN1CCCC1 16722836 1 NB2011_DRx 360 1 1 0 100% 1 UHTHHESEBZOYNR-UHFFFAOYSA-N C1CN(C)CCC1COc1cc2c(cc1OC)/c(=N/c1ccc(Br)cc1F)/nc[nH]2 3081361 Vandetanib 1 NB2011_DRx 10001 0 0 1 100% 0 GCIKSSRWRFVXBI-UHFFFAOYSA-N N1(CCN(CC1)c1cc(nc(n1)Sc1ccc(cc1)NC(=O)C1CC1)Nc1cc(n[nH]1)C)C 5494449 1 NB2011_DRx 83 1 1 0 100% 1 VEPKQEUBKLEPRA-UHFFFAOYSA-N Clc1c(c2c3n(nc(Sc4c(F)cc(F)cc4)cc3)cnc2=O)c(Cl)ccc1 3038525 1 NB2011_DRx 10001 0 0 1 100% 0 JDDSPCRIJZRHBB-UHFFFAOYSA-N Nc1nccc(n1)-c1c(ncn1CCCN1CCOCC1)-c1ccc(F)cc1 9800117 1 NB2016_GPCR 5.56 0 0 1 100% 0 IZZFCONHZHYYET-UHFFFAOYSA-N NC(=O)Cc1ccccc1Oc1nccc(n1)-c1c(ncn1C1CCNCC1)-c1ccc(F)cc1 53239985 1 NB2016_GPCR -3.16 0 0 1 100% 0 GLWRGNCTKNNGMV-UHFFFAOYSA-N CCc1ccc(Oc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(F)cc2)cc1 10321190 1 NB2016_GPCR 0.88 0 0 1 100% 0 NCIAOAAFFQTLIX-UHFFFAOYSA-N CS(=O)(=O)c1ccc(Oc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(F)cc2)cc1 15872409 1 NB2016_GPCR 2.97 0 0 1 100% 0 INPGJMSTKSQOMI-UHFFFAOYSA-N Fc1ccc(cc1)-c1ncn(C2CCNCC2)c1-c1ccnc(Oc2cccc(c2)C(F)(F)F)n1 15872407 1 NB2016_GPCR 6.8 0 0 1 100% 0 JQHSODWZKVGCLV-UHFFFAOYSA-N Fc1ccc(cc1)-c1ncn(C2CCNCC2)c1-c1ccnc(Oc2ccc(cc2)C#N)n1 15872391 1 NB2016_GPCR 2.6 0 0 1 100% 0 BAQDKMDAORZIMZ-UHFFFAOYSA-N OC(=O)C(F)(F)F.Cc1cccc(Oc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(F)cc2)c1C 56604024 1 NB2016_GPCR 6.06 0 0 1 100% 0 HIPGWLDSFHGAAY-UHFFFAOYSA-N Fc1ccc(cc1)-c1ncn(C2CCNCC2)c1-c1ccnc(Oc2ccc(F)c(F)c2)n1 15872408 1 NB2016_GPCR 4.28 0 0 1 100% 0 RGWJYCCSHANDCO-UHFFFAOYSA-N COc1ccccc1Oc1nccc(n1)-c1c(ncn1C1CCNCC1)-c1ccc(F)cc1 15872406 1 NB2016_GPCR 4.31 0 0 1 100% 0 ILMZGRFZRBXPAP-UHFFFAOYSA-N CC(C)(C)c1ccc(Oc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(F)cc2)cc1 18536613 1 NB2016_GPCR 3.9 0 0 1 100% 0 MLNSFBMGRWGGII-UHFFFAOYSA-N Fc1ccc(cc1)-c1ncn(C2CCNCC2)c1-c1ccnc(Oc2ccccc2)n1 15872388 1 NB2016_GPCR 1.01 0 0 1 100% 0 ZTUCRQHYVRNKFG-UHFFFAOYSA-N Fc1ccc(cc1)-c1ncn(C2CCNCC2)c1-c1ccnc(Oc2ccc(Cl)cc2)n1 18536627 1 NB2016_GPCR 1.53 0 0 1 100% 0 XLIWJFSCQYQXAI-UHFFFAOYSA-N NC(=O)CCc1ccccc1Oc1nccc(n1)-c1c(ncn1C1CCNCC1)-c1ccc(F)cc1 53239984 1 NB2016_GPCR -3.9 0 0 1 100% 0 QESOEGOVASIYOF-UHFFFAOYSA-N Fc1ccc(cc1)-c1ncn(C2CCNCC2)c1-c1ccnc(Oc2ccc(Oc3ccccc3)cc2)n1 15872400 1 NB2016_GPCR 0.92 0 0 1 100% 0 XRMIXMGGCDFGRF-UHFFFAOYSA-N Fc1ccc(Oc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(F)cc2)cc1 9910722 1 NB2016_GPCR 1.8 0 0 1 100% 0 KUUOIZXIXAEQRY-UHFFFAOYSA-M [Li+].[O-]C(=O)c1ccc(Oc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(F)cc2)cc1 56603997 1 NB2016_GPCR 4.92 0 0 1 100% 0 NRSWDNMMJZYTGV-UHFFFAOYSA-N NC(=O)c1ccc(Oc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(F)cc2)cc1 9890357 1 NB2016_GPCR 4.01 0 0 1 100% 0 AKMVOBFZFANXPT-UHFFFAOYSA-N Fc1ccc(cc1)-c1ncn(C2CCNCC2)c1-c1ccnc(Oc2cccc(F)c2)n1 15872404 1 NB2016_GPCR 4.41 0 0 1 100% 0 OYUMKIMOEUHNPB-UHFFFAOYSA-N Fc1ccc(cc1)-c1ncn(C2CCNCC2)c1-c1ccnc(Oc2ccc3OCOc3c2)n1 15872403 1 NB2016_GPCR 7.31 0 0 1 100% 0 SVRAGOOKTLUHES-UHFFFAOYSA-N CN1CCC(CC1)n1cnc(c1-c1ccnc(N)n1)-c1ccc(F)cc1 22464113 1 NB2016_GPCR 8.96 0 0 1 100% 0 DOJXCIZDAFPMQV-UHFFFAOYSA-N CN1CCC(CC1)n1cnc(c1-c1ccnc(Nc2ccccc2)n1)-c1ccc(F)cc1 17892742 1 NB2016_GPCR 7.4 0 0 1 100% 0 QQJUCFIPZAVTEU-UHFFFAOYSA-N CC1(C)CC(CC(C)(C)N1)n1cnc(c1-c1ccnc(N)n1)-c1ccc(F)cc1 10475737 1 NB2016_GPCR -1.61 0 0 1 100% 0 XKOQKLFWCLUSAU-UHFFFAOYSA-N CN1CCC(CC1)n1cnc(c1-c1ccnc(NCCO)n1)-c1ccc(F)cc1 44329036 1 NB2016_GPCR 10.79 0 0 1 100% 0 YNEJNUAUXPCFAS-UHFFFAOYSA-N Nc1nccc(n1)-c1c(ncn1C1CCC(O)CC1)-c1ccc(F)cc1 22464120 1 NB2016_GPCR 8.33 0 0 1 100% 0 HVYANQUWASOZQI-UHFFFAOYSA-N NC(=O)c1ccc2c(c(nn2c1)-c1ccc(F)cc1)-c1ccnc(NCCCO)n1 10272700 1 NB2016_GPCR 2.83 0 0 1 100% 0 NIYPUFWRJTYAKU-WLHGVMLRSA-N OC(=O)\C=C\C(O)=O.OCCCNc1nccc(n1)-c1c(nn2cc(ccc12)C(F)(F)F)-c1ccc(F)cc1 56604000 1 NB2016_GPCR 3.92 0 0 1 100% 0 VXXRMUXEIWYVDP-UHFFFAOYSA-N CS(O)(=O)=O.CN(C)CCCNc1nccc(n1)-c1c(nn2cc(ccc12)C(F)(F)F)-c1ccc(F)cc1 56603987 1 NB2016_GPCR 0.39 0 0 1 100% 0 JQUJTXXKVLSAEV-UHFFFAOYSA-N Nc1nccc(n1)-c1c(nn2cc(ccc12)C(F)(F)F)-c1ccc(F)cc1 9947709 1 NB2016_GPCR -0.22 0 0 1 100% 0 CCPYQRYMNOYXGL-UHFFFAOYSA-N Fc1ccc(cc1)-c1nn2cc(ccc2c1-c1ccnc(NC2CC2)n1)C#N 10133732 1 NB2016_GPCR 1.77 0 0 1 100% 0 UBABNUZHWFXYNS-UHFFFAOYSA-N Cl.Nc1nc(cs1)-c1ccc2NC(=O)C(=Cc3cc(Br)c(O)c(Br)c3)c2c1 56681565 1 NB2016_GPCR 37.06 0 0 1 100% 0 XKTUKRBLWOHYIL-UHFFFAOYSA-N Oc1c(Cl)cc(C=C2C(=O)Nc3ccc(cc23)C(=O)c2ccco2)cc1Cl 53239978 1 NB2016_GPCR 85.35 1 1 0 100% 1 FIGCSMLMEFLPMM-UHFFFAOYSA-N Cl.Oc1c(Br)cc(C=C2C(=O)Nc3ccc(cc23)-c2cccnc2)cc1Br 56667992 1 NB2016_GPCR 80.57 1 1 0 100% 1 LMXYVLFTZRPNRV-UHFFFAOYSA-N Oc1c(Br)cc(C=C2C(=O)Nc3ccc(I)cc23)cc1Br 5034 1 NB2016_GPCR 84.51 1 1 0 100% 1 XGIIRMLBZISRPR-UHFFFAOYSA-N COC(=O)c1ccc2NC(=O)C(=Cc3cc(Br)c(O)c(Br)c3)c2c1 53239955 1 NB2016_GPCR 70.15 1 1 0 100% 1 CBXVHMLTAMBOAT-UHFFFAOYSA-N Cc1ccc2NC(=O)\C(c2c1)=N/Nc1ccc(cc1)S(N)(=O)=O - 1 NB2016_GPCR 3.63 0 0 1 100% 0 FOTACNUKABBYFV-YVLHZVERSA-N CC(C)COC(=O)c1ccc2NC(=O)\C(=C/Nc3ccc(cc3)S(N)(=O)=O)c2c1 - 1 NB2016_GPCR 5.07 0 0 1 100% 0 YWGGNXADJYGMJY-UHFFFAOYSA-N Cc1cc(Cl)cc2C(=NNc3ccc(cc3)S(N)(=O)=O)C(=O)Nc12 - 1 NB2016_GPCR 7.55 0 0 1 100% 0 KFUHNOUIIKZZNO-UHFFFAOYSA-N NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc4ncccc4c23)cc1 - 1 NB2016_GPCR 56.79 1 1 0 100% 1 ADGOSWMTFHSWDE-UHFFFAOYSA-N NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(cc23)C(=O)NCCCn2ccnc2)cc1 - 1 NB2016_GPCR 16.47 0 0 1 100% 0 LTYGAJVXAFJKSY-UHFFFAOYSA-N NS(=O)(=O)c1ccc(NC=C2C(=O)Nc3ccc4ncsc4c23)cc1 - 1 NB2016_GPCR 53.12 1 1 0 100% 1 XHBOHQMIFHBKMM-GDNBJRDFSA-N CN(C)c1ccc2NC(=O)\C(=C/Nc3ccc(cc3)S(N)(=O)=O)c2c1 - 1 NB2016_GPCR 5.7 0 0 1 100% 0 ZQAZHQLWCKQXTD-GDNBJRDFSA-N C\C(Nc1ccc(cc1)S(N)(=O)=O)=C1\C(=O)Nc2ccccc12 - 1 NB2016_GPCR 9.56 0 0 1 100% 0 CQSUILWVYSOEJC-UHFFFAOYSA-N NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(cc23)C(=O)NCCc2c[nH]cn2)cc1 - 1 NB2016_GPCR 10.13 0 0 1 100% 0 AEVUOGUMOQAWBH-UHFFFAOYSA-N Cc1cccc2c1NC(=O)\C2=N/Nc1ccc(cc1)S(N)(=O)=O - 1 NB2016_GPCR 5.82 0 0 1 100% 0 TTYSGEABGJKUIS-UHFFFAOYSA-N NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(cc23)C(=O)NCc2ccncc2)cc1 - 1 NB2016_GPCR 17.46 0 0 1 100% 0 OSOOMYVRUVOQLW-UHFFFAOYSA-N NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(Cl)cc23)cc1 - 1 NB2016_GPCR 20.48 0 0 1 100% 0 ZBJSSXLSSOZYFR-UHFFFAOYSA-N CC(C)=Cc1cccc2NC(=O)\C(c12)=N/Nc1ccc(cc1)S(N)(=O)=O - 1 NB2016_GPCR 65.63 1 1 0 100% 1 ZOVGOJSKGVLAJH-UHFFFAOYSA-N CC(C)(CO)CNC(=O)c1ccc2NC(=O)\C(c2c1)=N/Nc1ccc(cc1)S(N)(=O)=O - 1 NB2016_GPCR 10.3 0 0 1 100% 0 KBESLZOGXNTNCJ-UHFFFAOYSA-N CC(C)c1ccc2c(NC(=O)\C2=N\Nc2ccc(cc2)S(N)(=O)=O)c1 - 1 NB2016_GPCR 9.9 0 0 1 100% 0 ZPFCKJPJMGEQTJ-UHFFFAOYSA-N Cl.NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3cccc(CCc4ccncc4)c23)cc1 - 1 NB2016_GPCR 14.71 0 0 1 100% 0 HLUXRVXOTIQDHH-UHFFFAOYSA-N NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(cc23)-c2cnco2)cc1 - 1 NB2016_GPCR 44.37 0 0 1 100% 0 LTYGAJVXAFJKSY-XFFZJAGNSA-N NS(=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccc4ncsc4c23)cc1 - 1 NB2016_GPCR 37.81 0 0 1 100% 0 NXNQLECPAXXYTR-UHFFFAOYSA-N O=C1Nc2c(nccc2)C1=Cc1c2c(n(c1)C)cccc2 16219401 1 NB2016_GPCR 9.9 0 0 1 100% 0 KMHXVUCYJPXSIV-DHDCSXOGSA-N O=C1Nc2ccccc2\C1=C\Nc1ccc(cc1)-n1cncn1 - 1 NB2016_GPCR 14.04 0 0 1 100% 0 KCVNXJLUFNZAMY-LCYFTJDESA-N NS(=O)(=O)c1cccc(N\C=C2/C(=O)Nc3ccccc23)c1 - 1 NB2016_GPCR 5.85 0 0 1 100% 0 WPAUHINVDSQAEQ-FLIBITNWSA-N O=C1Nc2ccccc2\C1=C\Nc1ccc2[nH]c(=O)[nH]c2c1 - 1 NB2016_GPCR 21.34 0 0 1 100% 0 RIJBDOXTEPVDPJ-APSNUPSMSA-N COc1ccccc1-c1cc(\C=C2/C(=O)Nc3ncc(Br)cc23)cc(Br)c1O 9827373 1 NB2016_GPCR 80.4 1 1 0 100% 1 VZCJCGYMMSXPBM-SSZFMOIBSA-N Oc1ccc2c(CC\C2=C2\C(=O)Nc3ccccc23)c1 44386338 1 NB2016_GPCR 45.25 0 0 1 100% 0 UGKCASUMDGHTLI-UVTDQMKNSA-N CS(=O)(=O)Nc1ccc(N\C=C2/C(=O)Nc3ccccc23)cc1 - 1 NB2016_GPCR 6.96 0 0 1 100% 0 XDQUYQKTDSDQRL-UHFFFAOYSA-N CCn1c(nc2ccncc12)-c1nonc1N 44397010 1 NB2016_GPCR -5.95 0 0 1 100% 0 JRYCXZUZWFHQPB-UHFFFAOYSA-N Nc1nonc1-c1nc2cnccc2n1C1CCCCC1 44397032 1 NB2016_GPCR 20.8 0 0 1 100% 0 OHBDLKLACOYJNL-UHFFFAOYSA-N Cn1c(nc2cnccc12)-c1nonc1N 11680113 1 NB2016_GPCR 0.76 0 0 1 100% 0 CFCWMGRWMVZFQN-UHFFFAOYSA-N CCn1c(nc2ccc(F)cc12)-c1nonc1N 10236195 1 NB2016_GPCR 9.97 0 0 1 100% 0 HCRQPXYLXXLKPT-UHFFFAOYSA-N CCn1c(nc2ccccc12)-c1nonc1N 599038 1 NB2016_GPCR 4.19 0 0 1 100% 0 GMCZGAWPMLORCQ-UHFFFAOYSA-N CCc1nccc2n(CC)c(nc12)-c1nonc1N 44397147 1 NB2016_GPCR -5.44 0 0 1 100% 0 AFDUEISTJMYVSO-UHFFFAOYSA-N NCc1ccc(cc1)-n1c(nc2cnccc12)-c1nonc1N 44397453 1 NB2016_GPCR 3.5 0 0 1 100% 0 KFWBJWDHALYVMK-UHFFFAOYSA-N CN(C)CCCn1c(nc2cnccc12)-c1nonc1N 44397710 1 NB2016_GPCR -3.93 0 0 1 100% 0 XXTCPTVXBKEROM-UHFFFAOYSA-N CCn1c(nc2c(nccc12)N1CCCC1)-c1nonc1N 44397201 1 NB2016_GPCR -3.3 0 0 1 100% 0 ATTRJLKUPUIICC-UHFFFAOYSA-N CCOc1nccc2n(CC)c(nc12)-c1nonc1N 44396990 1 NB2016_GPCR 20.1 0 0 1 100% 0 YOLMUJOPRUSEGJ-QRPNPIFTSA-N Cl.CCn1c(nc2cncc(C(=O)N3CC[C@H](N)C3)c12)-c1nonc1N 57398150 1 NB2016_GPCR 2.95 0 0 1 100% 0 KODFUVBIVXFWPF-UHFFFAOYSA-N CCn1c(nc2cnc(Oc3cccc(NC(=O)c4ccc(cc4)N(C)C)c3)cc12)-c1nonc1N 16099859 1 NB2016_GPCR 6.93 0 0 1 100% 0 UYKVMFKKKLLDGL-UHFFFAOYSA-N Cl.CCn1c(nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc12)-c1nonc1N 57398146 1 NB2016_GPCR 5.9 0 0 1 100% 0 JZMFBTBVTPAGEQ-UHFFFAOYSA-N OC(=O)C(F)(F)F.CCn1c(nc2c(ncc(OCC3CCNCC3)c12)C#CC(C)(C)O)-c1nonc1N 56603995 1 NB2016_GPCR 10.55 0 0 1 100% 0 ZNQRTKUBYISFTI-UHFFFAOYSA-N OC(=O)C(F)(F)F.CCn1c(nc2c(ncc(OCCCN)c12)C#CCN)-c1nonc1N 56604005 1 NB2016_GPCR 10.61 0 0 1 100% 0 QQQGLCMEJYJOMK-YDALLXLXSA-N OC(=O)C(F)(F)F.CCn1c(nc2c(ncc(OC[C@@H]3CCCN3)c12)C#CC(C)(C)O)-c1nonc1N 56603966 1 NB2016_GPCR 1.67 0 0 1 100% 0 KKMDOYLDYOJWIA-UHFFFAOYSA-N OC(=O)C(F)(F)F.CCn1c(nc2c(ncc(OC3CCNCC3)c12)C#CC(C)(C)O)-c1nonc1N 56604013 1 NB2016_GPCR 0.26 0 0 1 100% 0 KLJXDQVVVCKVLJ-UHFFFAOYSA-N Cl.CCn1c(nc2cncc(C(=O)N3CCNCC3)c12)-c1nonc1N 57401573 1 NB2016_GPCR 5.69 0 0 1 100% 0 RIIYKHQJSKRYKG-UHFFFAOYSA-N CCn1c(nc2cncc(C(=O)NCCNC)c12)-c1nonc1N 25023715 1 NB2016_GPCR 8.48 0 0 1 100% 0 JHBURLBWOXZZGX-UHFFFAOYSA-N CCn1c(nc2c(nc(CN3CCCC3)cc12)C#CC(C)(C)O)-c1nonc1N 11959377 1 NB2016_GPCR -4.05 0 0 1 100% 0 YESZPTXRITXXAP-LMOVPXPDSA-N OC(=O)C(F)(F)F.CCn1c(nc2c(nc(O[C@@H](CN)c3ccccc3)cc12)C#CC(C)(C)O)-c1nonc1N 56604034 1 NB2016_GPCR -3.26 0 0 1 100% 0 NPRGDRYIMFLLIG-OAHLLOKOSA-N CCn1c(nc2c(nc(OC[C@@H](N)c3ccccc3)cc12)C#CC(C)(C)O)-c1nonc1N 11959682 1 NB2016_GPCR 2.87 0 0 1 100% 0 NPRGDRYIMFLLIG-HNNXBMFYSA-N CCn1c(nc2c(nc(OC[C@H](N)c3ccccc3)cc12)C#CC(C)(C)O)-c1nonc1N 11959683 1 NB2016_GPCR -4.26 0 0 1 100% 0 CENXLZQVCQOSRZ-UHFFFAOYSA-N Cl.CCn1c(nc2c(nc(OCCNC)cc12)C#CC(C)(C)O)-c1nonc1N 57391875 1 NB2016_GPCR 3.22 0 0 1 100% 0 DYYZXRCFCVDSKD-UHFFFAOYSA-N CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1 6603857 1 NB2016_GPCR 14.67 0 0 1 100% 0 RCDUEGIHNAMABT-UHFFFAOYSA-N CN(C)c1cc2c(Nc3ccc4nc(Cc5ccccc5)[nH]c4c3)ncnc2cn1 22727427 1 NB2016_GPCR 21.03 0 0 1 100% 0 FNFDRKGPSWNLTB-UHFFFAOYSA-N Cl.C(c1nc2ccc(Nc3ncnc4ccccc34)cc2[nH]1)c1ccccc1 57401574 1 NB2016_GPCR 11.4 0 0 1 100% 0 IAVGAAAFEZBPEV-UHFFFAOYSA-N Cl.COc1cc2ncnc(Nc3ccc4n(Cc5ccccc5)ncc4c3)c2cc1OC 57398148 1 NB2016_GPCR 35.58 0 0 1 100% 0 RNVAYYNPHCMLEQ-UHFFFAOYSA-N Cl.CS(=O)(=O)CCNCc1nc(cs1)-c1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1 57390087 1 NB2016_GPCR 27.08 0 0 1 100% 0 CTWNMPWQARDODM-UHFFFAOYSA-N Cl.CS(=O)(=O)CCNCc1nc(cs1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(c4)C(F)(F)F)cc3)c2c1 57395317 1 NB2016_GPCR 2.82 0 0 1 100% 0 MLKBEZWZIXORGM-UHFFFAOYSA-N Cl.COc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1 57398154 1 NB2016_GPCR 12.34 0 0 1 100% 0 WLLKPDBSPXZCTG-UHFFFAOYSA-N CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3cccc(c3)C#C)c2c1 5329489 1 NB2016_GPCR 20.87 0 0 1 100% 0 ZZXNOEUJHJIRJJ-UHFFFAOYSA-N Cl.Fc1cc(Nc2ncnc3ccc(cc23)-c2ccc(CN3CCS(=O)CC3)o2)ccc1OCc1ccccc1 57399800 1 NB2016_GPCR 7.01 0 0 1 100% 0 NAHPEMQMXDXGBZ-UHFFFAOYSA-N CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(c3)C(F)(F)F)c2c1 21951965 1 NB2016_GPCR 10.46 0 0 1 100% 0 PNYRMDAVOUGHJW-UHFFFAOYSA-N Cl.CCCN(CCS(C)(=O)=O)Cc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 57398153 1 NB2016_GPCR 11.97 0 0 1 100% 0 CJQVGTFFDYKCRG-UHFFFAOYSA-N C(Oc1ccc(Nc2ncnc3ccc(cc23)-c2ccco2)cc1)c1ccccc1 22609796 1 NB2016_GPCR 5.09 0 0 1 100% 0 ZEISXVZSRKYNKM-UHFFFAOYSA-N Cl.CS(=O)(=O)CCNCc1coc(c1)-c1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1 57394601 1 NB2016_GPCR 7.58 0 0 1 100% 0 URAIHJKKRZAQEB-UHFFFAOYSA-N Cl.CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1 57398151 1 NB2016_GPCR 16.62 0 0 1 100% 0 SRQLXMOPGYRMCT-UHFFFAOYSA-N Cl.CS(=O)(=O)CCNCc1ccoc1-c1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1 57398152 1 NB2016_GPCR 5.74 0 0 1 100% 0 JLBVWHHVKVXOOR-UHFFFAOYSA-N Fc1cccc(COc2ccc(Nc3ncnc4ccc(cc34)-c3ccc(COCCS(=O)(=O)c4ccccc4)o3)cc2Cl)c1 9917474 1 NB2016_GPCR 5.35 0 0 1 100% 0 DCPZWIVIBBJNTC-UHFFFAOYSA-N Cl.CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2c1 44532523 1 NB2016_GPCR 11.3 0 0 1 100% 0 YVXGUCHVNMVCSB-UHFFFAOYSA-N Cl.CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4ccccc4)c(c3)C(F)(F)F)c2c1 57394602 1 NB2016_GPCR 9.92 0 0 1 100% 0 GTCSPWZAYYRZHP-UHFFFAOYSA-N Cl.CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4ccccc4)c(Br)c3)c2c1 57391094 1 NB2016_GPCR 14.56 0 0 1 100% 0 HENOKQUXXFVOCS-UHFFFAOYSA-N OC(=O)C(F)(F)F.Fc1cccc(COc2ccc(Nc3ncnc4ccc(cc34)-c3ccc(CN4CCS(=O)CC4)o3)cc2Cl)c1 56603975 1 NB2016_GPCR 11.7 0 0 1 100% 0 SQRHHRZDUXEKBV-UHFFFAOYSA-N Cl.Clc1cc(Nc2ncnc3ccc(cc23)-c2ccc(CN3CCS(=O)CC3)o2)ccc1OCc1ccccc1 57403319 1 NB2016_GPCR 9.61 0 0 1 100% 0 GOVDXHHUHYOZTJ-UHFFFAOYSA-N Cl.CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(c4)C(F)(F)F)cc3)c2c1 57391093 1 NB2016_GPCR 5.33 0 0 1 100% 0 JGUKCUUOQNQOBB-UHFFFAOYSA-N CS(=O)(=O)CCN(CC#N)Cc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 9873849 1 NB2016_GPCR 23.22 0 0 1 100% 0 OLQUANHFOAQEPI-UHFFFAOYSA-N Cl.Fc1cccc(COc2ccc(Nc3ncnc4ccc(cc34)-c3ccc(CNCCS(=O)(=O)c4ccccc4)o3)cc2Cl)c1 57391095 1 NB2016_GPCR 22.31 0 0 1 100% 0 RDHBGCDZTMPHGL-UHFFFAOYSA-N Cl.COc1cc2ncnc(Nc3ccc(C)c(O)c3)c2cc1OC 21701565 1 NB2016_GPCR 23.77 0 0 1 100% 0 LDTAHRLHGHFHKP-UHFFFAOYSA-N COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(s3)C#N)c2cc1OC 11626927 1 NB2016_GPCR 77.87 1 1 0 100% 1 CKYDKNBLVBVPCS-UHFFFAOYSA-N COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(s3)C(=O)N(C)C)c2cc1OC 25263116 1 NB2016_GPCR 48.68 0 0 1 100% 0 WJXHPWZUPIMHJP-UHFFFAOYSA-N COc1cc2ncn(-c3cc(OCCc4ccccc4)c(s3)C(N)=O)c2cc1OC 25263099 1 NB2016_GPCR 13.48 0 0 1 100% 0 QRODFHXJGMZHTM-UHFFFAOYSA-N COC(=O)c1sc(cc1OCc1ccccc1C(F)(F)F)-n1cnc2cc(OC)c(OC)cc12 25263110 1 NB2016_GPCR 4.49 0 0 1 100% 0 LOKKVFGDJAVMLU-UHFFFAOYSA-N NC(=O)c1sc(cc1OCc1ccccc1Br)-n1cnc2ccc(cc12)C(F)(F)F 25263088 1 NB2016_GPCR 9.04 0 0 1 100% 0 UKFXNDDYHAHTEM-UHFFFAOYSA-N COc1cc2ncn(-c3cc(OCc4cccs4)c(s3)C(N)=O)c2cc1OC 25263103 1 NB2016_GPCR 53.87 1 1 0 100% 1 DSRCAFSFCNIHTE-UHFFFAOYSA-N COc1cccc(COc2cc(sc2C(N)=O)-n2cnc3ccccc23)c1 25263078 1 NB2016_GPCR 12.12 0 0 1 100% 0 BXJGJFDHPWFFFF-UHFFFAOYSA-N NC(=O)c1sc(cc1OCc1ccccc1Br)-n1cnc2cc(ccc12)C(F)(F)F 25263087 1 NB2016_GPCR 5.51 0 0 1 100% 0 JFNQBWFEGWHHDQ-UHFFFAOYSA-N COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(s3)C(C)=O)c2cc1OC 25263114 1 NB2016_GPCR 23.58 0 0 1 100% 0 ZBDRKUGDFBDQJP-UHFFFAOYSA-N CNC(=O)c1sc(cc1OCc1ccccc1C(F)(F)F)-n1cnc2cc(OC)c(OC)cc12 25263115 1 NB2016_GPCR 29.13 0 0 1 100% 0 BWZJWBWWGBNPLH-UHFFFAOYSA-N NC(=O)c1sc(cc1OCc1ccccc1Br)-n1cnc2ccccc12 25263083 1 NB2016_GPCR 18.87 0 0 1 100% 0 CVLJBLIMHPEZJC-GFCCVEGCSA-N COc1ccc2ncn(-c3cc(O[C@H](C)c4ccccc4C(F)(F)F)c(s3)C(N)=O)c2c1 25263119 1 NB2016_GPCR 19.82 0 0 1 100% 0 JVAPIYLPNKDKAQ-KGLIPLIRSA-N C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(OC[C@@H](O)CO)cc12)c1ccccc1Cl 25263120 1 NB2016_GPCR 18.25 0 0 1 100% 0 WRWFZZDBIJLBIJ-UHFFFAOYSA-N COc1cc2ncn(-c3cc(OCc4ccccc4Cl)c(s3)C(N)=O)c2cc1OC 25263092 1 NB2016_GPCR 63.16 1 1 0 100% 1 UHCHLTQBLNUYRT-GFCCVEGCSA-N COc1cc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(s3)C(N)=O)c2cc1OC 11957417 1 NB2016_GPCR 70.78 1 1 0 100% 1 OPJOIUDMJCRLNO-QGZVFWFLSA-N C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(OCC3CCN(C)CC3)cc12)c1ccccc1C(F)(F)F 25263123 1 NB2016_GPCR 30.26 0 0 1 100% 0 FCJBLTLQBCHRIE-QGZVFWFLSA-N C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(OCC3CCN(C)CC3)cc12)c1ccccc1Cl 25263124 1 NB2016_GPCR 26.1 0 0 1 100% 0 GILNGUYOGYOZMP-MRXNPFEDSA-N C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(OC3CCN(C)CC3)cc12)c1ccccc1Cl 16051023 1 NB2016_GPCR 18.09 0 0 1 100% 0 JSKUWFIZUALZLX-UHFFFAOYSA-N s1c(n2c3c(nc2)cc(OC)c(OC)c3)cc(OCc2c(C(F)(F)F)cccc2)c1C(=O)N 9826308 1 NB2016_GPCR 59.13 1 1 0 100% 1 UHCHLTQBLNUYRT-LBPRGKRZSA-N COc1cc2ncn(-c3cc(O[C@@H](C)c4ccccc4Cl)c(s3)C(N)=O)c2cc1OC 25263117 1 NB2016_GPCR 79.53 1 1 0 100% 1 YWNUJKWNTHEOIR-GFCCVEGCSA-N COc1ccc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(s3)C(N)=O)c2c1 25263118 1 NB2016_GPCR 24.12 0 0 1 100% 0 ANWALZPQHPAZFO-UHFFFAOYSA-N Fc1ccc(cc1)-c1ncn(CCCN2CCOCC2)c1-c1ccncc1 9885504 1 NB2016_GPCR -6.97 0 0 1 100% 0 DXABEOGYKCNCRM-UHFFFAOYSA-N Cl.Fc1ccc(cc1)-c1nc2SCCn2c1-c1ccncc1 57403320 1 NB2016_GPCR -1.81 0 0 1 100% 0 GLHFDXWSDZWRNN-UHFFFAOYSA-N Fc1ccc(cc1)-c1c(nc2SCCn12)-c1ccncc1 453216 1 NB2016_GPCR 2.59 0 0 1 100% 0 QTHDVKCBIJCECK-UHFFFAOYSA-N Cl.NCc1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(Cl)c(O)c1 57399803 1 NB2016_GPCR 1.42 0 0 1 100% 0 IBPFBGKKYDZPON-UHFFFAOYSA-N Cl.Oc1cccc(c1)-c1nc([nH]c1-c1ccncc1)-c1ccccc1 57399804 1 NB2016_GPCR 12.28 0 0 1 100% 0 VMRIQAPFNJVYQI-UHFFFAOYSA-N CC(C)c1ccc(cc1)-c1cc(ccn1)-c1c[nH]nc1-c1ccccn1 11717091 1 NB2016_GPCR -0.32 0 0 1 100% 0 HZJPBOLTWHOKEL-UHFFFAOYSA-N Fc1ccc(cc1)-c1cc(ccn1)-c1c[nH]nc1-c1ccccn1 9858084 1 NB2016_GPCR 17.82 0 0 1 100% 0 HYDHOIPUKQMAHM-UHFFFAOYSA-N C(Cn1ccnc1)Oc1ccc(cc1)-c1cc(ccn1)-c1c[nH]nc1-c1ccccn1 10294883 1 NB2016_GPCR 5.89 0 0 1 100% 0 UNNVAVXBYOPNHR-UHFFFAOYSA-N COc1ccc(cc1)-c1cc(ccn1)-c1c[nH]nc1-c1ccccn1 9901964 1 NB2016_GPCR 11.86 0 0 1 100% 0 UJVHDGDGHUBCNG-UHFFFAOYSA-N C(CN1CCOCC1)Oc1ccc(cc1)-c1cc(ccn1)-c1c[nH]nc1-c1ccccn1 11604319 1 NB2016_GPCR -5.31 0 0 1 100% 0 GVSGFNAEUPRUIM-UHFFFAOYSA-N COc1ccc2cc(ccc2c1)-c1c(nc(-c2ccc(cc2)S(C)=O)n1C)-c1ccncc1 44433171 1 NB2016_GPCR 8.26 0 0 1 100% 0 ZDSNJSQTPLXCSG-UHFFFAOYSA-N COc1ccc2cc(ccc2c1)-c1c(nc(-c2ccc(cc2C)S(C)(=O)=O)n1C)-c1ccncc1 44433173 1 NB2016_GPCR 29.31 0 0 1 100% 0 BARYYLFEOIUPEY-UHFFFAOYSA-N COc1ccc2cc(ccc2c1)-c1c(nc(-c2ccc(cc2C)S(C)=O)n1C)-c1ccncc1 24180608 1 NB2016_GPCR 12.52 0 0 1 100% 0 AVKVYZAPGSRUOD-UHFFFAOYSA-N Cl.ON=C1CCc2cc(ccc12)-c1nc([nH]c1-c1ccncc1)C1CCNCC1 136026030 1 NB2016_GPCR -5.17 0 0 1 100% 0 UUHBCVPHICUOOF-HIKCQHJYSA-N O.Cl.CN(C)CCOc1ccc(cc1)-c1nc(c([nH]1)-c1ccc2c(CC\C2=N/O)c1)-c1ccncc1 136126597 1 NB2016_GPCR 10.15 0 0 1 100% 0 FFOSNUOJQDXQME-UHFFFAOYSA-N Cl.CN(C)CCOc1ccc(cc1)-c1cc(c(o1)-c1ccncc1)-c1ccc2C(CCc2c1)=NO 136207967 1 NB2016_GPCR 20.81 0 0 1 100% 0 QNTVJRSWYJREKJ-UHFFFAOYSA-N CCn1cc(c(n1)-c1cccc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)c1)-c1ccnc2[nH]ccc12 44587530 1 NB2016_GPCR 11.24 0 0 1 100% 0 BUAIGJRXIAKFCN-UHFFFAOYSA-N Fc1ccc(cc1)-c1nn2ccccc2c1-c1ccncc1 9857146 1 NB2016_GPCR 0.91 0 0 1 100% 0 XSJMSGALWUODPK-UHFFFAOYSA-N COc1cc(Nc2nccc(n2)-c2cnn3ncccc23)cc(OC)c1 11163861 1 NB2016_GPCR 64.41 1 1 0 100% 1 IXSZNCPQZGGHKB-UHFFFAOYSA-N COc1ccc2c(cnn2n1)-c1ccnc(Nc2cccc(OC(F)(F)F)c2)n1 6539385 1 NB2016_GPCR 44.96 0 0 1 100% 0 WIIIHAKKVLVGJX-UHFFFAOYSA-N C1COc2cc(Nc3nccc(n3)-c3cnn4ncccc34)ccc2O1 6539369 1 NB2016_GPCR 64.46 1 1 0 100% 1 FXUBIYKZSFWJQZ-UHFFFAOYSA-N CCOc1ccc2c(cnn2n1)-c1ccnc(Nc2cc(OC)cc(c2)C(F)(F)F)n1 6539390 1 NB2016_GPCR 12.43 0 0 1 100% 0 GBNWWXHUOVAUHT-UHFFFAOYSA-N COc1cccc(Nc2nccc(n2)-c2cnn3ncccc23)c1 6539361 1 NB2016_GPCR 65.89 1 1 0 100% 1 WZYFWJBVNQRGCX-UHFFFAOYSA-N FC(F)(F)c1cccc(Nc2nccc(n2)-c2cnn3nc(ccc23)-c2ccccc2)c1 6539397 1 NB2016_GPCR 8.59 0 0 1 100% 0 WNKSRDBBYKDORB-UHFFFAOYSA-N CCOc1ccc2c(cnn2n1)-c1ccnc(Nc2cccc(c2)C(F)(F)F)n1 6539382 1 NB2016_GPCR 14.7 0 0 1 100% 0 ZOTNSCLLJKXGSD-UHFFFAOYSA-N CN1CCN(CC1)c1ccc(Nc2nccc(n2)-c2cnn3ncccc23)cc1C(F)(F)F 10173796 1 NB2016_GPCR 64.37 1 1 0 100% 1 ZRWNCIWVANTRGL-UHFFFAOYSA-N C(CNc1nccc(n1)-c1cnn2ncccc12)CN1CCOCC1 10193482 1 NB2016_GPCR -1.51 0 0 1 100% 0 CWRTWFWDDAJOMG-UHFFFAOYSA-N N#Cc1cccc(Nc2nccc(n2)-c2cnn3ncccc23)c1 10308522 1 NB2016_GPCR 52.28 1 1 0 100% 1 RLKIXFRFDGFKOP-UHFFFAOYSA-N C1CC1Nc1nccc(n1)-c1cnn2nc(ccc12)N1CCOCC1 10193464 1 NB2016_GPCR 17.76 0 0 1 100% 0 UODXTGBFBIFREQ-UHFFFAOYSA-N CC(C)c1ccc(Nc2nccc(n2)-c2cnn3ncccc23)cc1 6539364 1 NB2016_GPCR 49.26 0 0 1 100% 0 NEWXQDRWGLAOAY-UHFFFAOYSA-N Clc1ccc(CNc2nccc(n2)-c2cnn3ncccc23)cc1 10125875 1 NB2016_GPCR 14.81 0 0 1 100% 0 RPRZAINAFJBVOV-UHFFFAOYSA-N CCc1nn2ncccc2c1-c1ccnc(NC2CC2)n1 10171618 1 NB2016_GPCR 5.48 0 0 1 100% 0 JOSDAWJORYYQIX-UHFFFAOYSA-N FC(F)(F)CNc1nccc(n1)-c1cnn2ncccc12 10286242 1 NB2016_GPCR 4.99 0 0 1 100% 0 DQKZVZRKPRQVEU-UHFFFAOYSA-N CCN(CC)Cc1ccc(Nc2nccc(n2)-c2cnn3ncccc23)cc1 10215776 1 NB2016_GPCR 32.04 0 0 1 100% 0 CKZWKYHFXVABMB-UHFFFAOYSA-N Cl.COc1ccc(Nc2ncc(o2)-c2ccccc2)cc1OC 11244488 1 NB2016_GPCR 26.75 0 0 1 100% 0 UMRCHWHZJBYWLH-UHFFFAOYSA-N Cl.N#Cc1cccc(Nc2ncc(o2)-c2ccccc2)c1 11392350 1 NB2016_GPCR 15.41 0 0 1 100% 0 DRASRMDSEMMJAH-UHFFFAOYSA-N Cl.N(c1ncc(o1)-c1ccccc1)c1ccc(Oc2ccccc2)cc1 57400544 1 NB2016_GPCR 3.43 0 0 1 100% 0 DOKIBWCVABZHOH-UHFFFAOYSA-N CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(o2)-c2cccc(c2)-c2ccccc2F)c1 5329875 1 NB2016_GPCR 61.82 1 1 0 100% 1 QCQOWGLVUUYDQD-UHFFFAOYSA-N CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(o2)-c2cccc(c2)C(C)=O)c1 5329868 1 NB2016_GPCR 66.89 1 1 0 100% 1 OKFOIEMZTIOWQH-UHFFFAOYSA-N NS(=O)(=O)c1ccc(Nc2ncc(o2)-c2ccccc2)cc1 5329850 1 NB2016_GPCR 18.53 0 0 1 100% 0 GOGIUMBXFRNDRK-UHFFFAOYSA-N CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(o2)-c2cccc(OC)c2)c1 5329860 1 NB2016_GPCR 90.64 1 1 0 100% 1 IXAUVBHKVRFJHO-UHFFFAOYSA-N CCN(CC)S(=O)(=O)c1ccc(OC)c(Nc2ncc(o2)-c2ccccc2)c1 5329855 1 NB2016_GPCR 72.06 1 1 0 100% 1 QAAZSECJUMWUTP-UHFFFAOYSA-N CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(o2)-c2ccccc2Cl)c1 5329857 1 NB2016_GPCR 67.25 1 1 0 100% 1 XLGKHWGSIZWZNN-UHFFFAOYSA-N Cc1cccc(Nc2ncc(o2)-c2ccccc2)c1 5329849 1 NB2016_GPCR 4.17 0 0 1 100% 0 HFICAVMUTYFODG-UHFFFAOYSA-N N(c1ncc(o1)-c1ccccc1)c1ccccc1 5329404 1 NB2016_GPCR 9.74 0 0 1 100% 0 IHXLWHUWFVFLCY-UHFFFAOYSA-N Cl.COc1ccccc1Nc1ncc(o1)-c1ccccc1 11231939 1 NB2016_GPCR 13.83 0 0 1 100% 0 VKLQCYYJIRWXHJ-UHFFFAOYSA-N CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(o2)-c2cccc(F)c2)c1 5329861 1 NB2016_GPCR 76.51 1 1 0 100% 1 CKYLEUNHWFIYOR-UHFFFAOYSA-N COc1cc(Nc2ncc(o2)-c2ccccc2)cc(OC)c1OC 5329854 1 NB2016_GPCR 28.38 0 0 1 100% 0 RKNRDRPDYXCRPG-UHFFFAOYSA-N COc1cc(Nc2ncc(o2)-c2ccccc2)cc(OC)c1 5329853 1 NB2016_GPCR 31.06 0 0 1 100% 0 ASFADYMEYHSSND-UHFFFAOYSA-N COc1cc(C=NNc2ncnc3n(Cc4ccccc4)ncc23)ccc1O 136091540 1 NB2016_GPCR -2.22 0 0 1 100% 0 ZHJIZOYQFUOCHV-FBCYGCLPSA-N COc1cc(ccc1O)\C=N\Nc1ncnc2n(ncc12)C(C)C 135778714 1 NB2016_GPCR 7.79 0 0 1 100% 0 FYLWAIJQFCKHDH-AUEPDCJTSA-N COc1cccc(c1)-n1ncc2c(N\N=C\c3cccc(F)c3)ncnc12 9604922 1 NB2016_GPCR 2.44 0 0 1 100% 0 RAOQCDVBADRLDK-AUEPDCJTSA-N COc1cccc(c1)-n1ncc2c(N\N=C\c3ccc(F)cc3)ncnc12 9604943 1 NB2016_GPCR 12.43 0 0 1 100% 0 HRLCKXAUZJCJAZ-FZSIALSZSA-N COc1cc(\C=N\Nc2ncnc3[nH]ncc23)ccc1O 135778713 1 NB2016_GPCR 18.89 0 0 1 100% 0 PMDIOXBUJXUENT-KVQMOARXSA-N Cl.COc1cccc(c1)-n1ncc2c(N\N=C\c3ccc(cc3)C(=O)NCCN(C)C)ncnc12 57396353 1 NB2016_GPCR 68.35 1 1 0 100% 1 WKJFLAJZSWRICW-FOKLQQMPSA-N COc1cccc(c1)-n1ncc2c(N\N=C\c3ccc(cc3)S(C)(=O)=O)ncnc12 9604948 1 NB2016_GPCR 20.01 0 0 1 100% 0 AKHRMFAGIBQWDR-UHFFFAOYSA-N COc1cc(C=NNc2ncnc3n(ncc23)-c2ccccc2)ccc1O 3805075 1 NB2016_GPCR 51.11 1 1 0 100% 1 UUZWUKJJOLIQMT-BRJLIKDPSA-N CCCNc1cccc(c1)-n1ncc2c(N\N=C\c3ccncc3)ncnc12 9604926 1 NB2016_GPCR 47.95 0 0 1 100% 0 MMXTYLZRZDGJDX-ZMOGYAJESA-N COc1cccc(c1)-n1nc(C)c2c(N\N=C(/C)c3ccncc3)ncnc12 9604970 1 NB2016_GPCR 0.13 0 0 1 100% 0 QRNLICFNSFQHBO-FOKLQQMPSA-N COc1cccc(c1)-n1ncc2c(N\N=C\c3ccc(C)cc3)ncnc12 9604958 1 NB2016_GPCR 9.73 0 0 1 100% 0 AWYYOUZTURFIFO-FOKLQQMPSA-N COc1cccc(\C=N\Nc2ncnc3n(ncc23)-c2cccc(OC)c2)c1 9604940 1 NB2016_GPCR 3.79 0 0 1 100% 0 PVIMTNAWPMEBAK-LSHDLFTRSA-N COc1cccc(c1)-n1ncc2c(N\N=C\c3ccncc3)ncnc12 9604911 1 NB2016_GPCR 52.29 1 1 0 100% 1 YMOZGQKWFWKZJV-YSURURNPSA-N COc1cccc(c1)-c1c[nH]c2c(N\N=C\c3ccncc3)ncnc12 9604912 1 NB2016_GPCR 41.74 0 0 1 100% 0 VARGUUBRJVQGHK-AUEPDCJTSA-N COc1cccc(c1)-n1cnc2c(N\N=C\c3ccncc3)ncnc12 9604915 1 NB2016_GPCR 19.33 0 0 1 100% 0 UKKOZAHWQFYYRW-UHFFFAOYSA-N CCCN1CCC(CC1)c1ccc(Nc2nc(Nc3cc(F)ccc3C(N)=O)c3cc[nH]c3n2)c(OC)c1 25218601 1 NB2016_GPCR 92.81 1 1 0 100% 1 SAWLOYCVNOMZOQ-OAQYLSRUSA-N COc1cc(ccc1Nc1nc(Nc2ccc(F)cc2C(=O)NC[C@@H](O)CO)c2cc[nH]c2n1)N1CCN(CC1)C(C)C 25218621 1 NB2016_GPCR 60.5 1 1 0 100% 1 LZOWLPPKVLNYEG-UHFFFAOYSA-N CCCN1CCCC(C1)c1ccc(Nc2nc(Nc3cc(F)ccc3C(N)=O)c3cc[nH]c3n2)c(OC)c1 25218600 1 NB2016_GPCR 81.05 1 1 0 100% 1 IBROMPXLFSIBRF-UHFFFAOYSA-N COc1cc(ccc1Nc1nc(Nc2ccc(F)cc2C(N)=O)c2cc[nH]c2n1)N1CCN(CC1)C(C)C 25218614 1 NB2016_GPCR 74.13 1 1 0 100% 1 MCHOTIIDAJHLED-UHFFFAOYSA-N CCCN1CCC=C(C1)c1ccc(Nc2nc(Nc3ccccc3C(N)=O)c3cc[nH]c3n2)c(C)c1 25218593 1 NB2016_GPCR 70.07 1 1 0 100% 1 IKWHWJFNGWUVIJ-UHFFFAOYSA-N COc1cc(C)c(NC(=O)CN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1 25211574 1 NB2016_GPCR 73.43 1 1 0 100% 1 ZUXJDKZUOTZPMQ-UHFFFAOYSA-N COc1cc(C)c(cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1)N(C)C(=O)CN(C)C 25218573 1 NB2016_GPCR 6.22 0 0 1 100% 0 GGQTUXCKDZGJDL-UHFFFAOYSA-N CCCN1CCC(CC1)Oc1cc(Nc2nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n2)c(OC)cc1Cl 25218571 1 NB2016_GPCR 1.46 0 0 1 100% 0 NYPPEWQPHYILTM-UHFFFAOYSA-N COc1cc2CCN(C(=O)CN3CCN(CC3)C(C)C)c2cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1 25218584 1 NB2016_GPCR 22.44 0 0 1 100% 0 PEPOAPKYASCEKL-UHFFFAOYSA-N COc1cc(ccc1Nc1nc(Nc2cccc3ncccc23)c2cc[nH]c2n1)N1CCN(CC1)C(C)C 44581765 1 NB2016_GPCR 22.32 0 0 1 100% 0 YNSCKPCDFIDINW-UHFFFAOYSA-N COc1cc2c(cc1Nc1nc(Nc3ccsc3C(N)=O)c3cc[nH]c3n1)N(CCC2(C)C)C(=O)CN(C)C 25210972 1 NB2016_GPCR 89.26 1 1 0 100% 1 CMBHUJIHAZQWHO-UHFFFAOYSA-N COc1cc(ccc1Nc1nc(Nc2cccc(F)c2C(O)=O)c2cc[nH]c2n1)N1CCN(CC1)C(C)C 44581245 1 NB2016_GPCR 53.39 1 1 0 100% 1 OBMZKUNRGPCSLT-UHFFFAOYSA-N CNC(=O)c1ncccc1Nc1nc(Nc2cc3N(CCCc3cc2OC)C(=O)CN(C)C)nc2[nH]ccc12 53239988 1 NB2016_GPCR 73.02 1 1 0 100% 1 MUCIWJFQZDAZJT-UHFFFAOYSA-N COc1cc2CCN(C(=O)CN(C)C)c2cc1Nc1nc(N2CCc3ccccc23)c2cc[nH]c2n1 44581222 1 NB2016_GPCR 12.04 0 0 1 100% 0 KKPGTCOUMOPLRX-UHFFFAOYSA-N COc1cc2CCCN(C(=O)CN(C)C)c2cc1Nc1nc(Nc2ccsc2C(N)=O)c2cc[nH]c2n1 25210971 1 NB2016_GPCR 80.19 1 1 0 100% 1 PGONBMCLDBGMIY-UHFFFAOYSA-N Cc1nnc(o1)-c1ccc(C)c(c1)-c1ccc(cc1)C(=O)NCc1ccc(Cl)cc1 10295475 1 NB2016_GPCR 5.31 0 0 1 100% 0 LOQFPSAYBYTGOA-UHFFFAOYSA-N Cc1nnc(o1)-c1cccc(c1)-c1ccc(cc1)C(=O)NCC1CC1 25093474 1 NB2016_GPCR 11.35 0 0 1 100% 0 BFVNHKDXWONWHN-UHFFFAOYSA-N COc1ccc(CNC(=O)c2ccc(cc2)-c2cc(ccc2C)-c2nnc(C)o2)cc1 10158653 1 NB2016_GPCR 16 0 0 1 100% 0 PMMLSQFPBFKLHH-UHFFFAOYSA-N Cc1nnc(o1)-c1ccc(C)c(c1)-c1ccc(cc1)C(=O)Nc1cccc(c1)C#N 10200651 1 NB2016_GPCR 5.43 0 0 1 100% 0 CZXAZXLPPWLLGJ-UHFFFAOYSA-N Cc1ccc(NC(=O)c2ccnc(c2)N2CCCC2)cc1-c1ccc(cc1)C(=O)NCC1CC1 44578672 1 NB2016_GPCR -2.64 0 0 1 100% 0 BOQNSWFZUHQNRG-UHFFFAOYSA-N Cc1ccc(NC(=O)c2ccnc(c2)N2CCOCC2)cc1-c1ccc(cc1)C(=O)NCC1CC1 24856364 1 NB2016_GPCR 5.14 0 0 1 100% 0 RPNGVORGBYYVHT-UHFFFAOYSA-N Cc1ccc(cc1-c1ccc(cc1)C(=O)NCC1CC1)C(=O)NC1CCC1 44578255 1 NB2016_GPCR -1.43 0 0 1 100% 0 GTPHSWNKNONVOX-UHFFFAOYSA-N O=C(NCC1CC1)c1ccc(cc1)-c1cccc(c1)C(=O)NC1CC1 44578563 1 NB2016_GPCR -2.48 0 0 1 100% 0 XWMDWGDDWKLDEH-UHFFFAOYSA-N Cc1ccc(NC(=O)CC2CC2)cc1-c1ccc(cc1)C(=O)NCC1CC1 44578425 1 NB2016_GPCR 10.1 0 0 1 100% 0 OALMGWWMKRZIDJ-UHFFFAOYSA-N Cc1ccc(cc1-c1ccc(cc1)C(=O)NCC1CC1)C(=O)NC1CCCCC1 44578253 1 NB2016_GPCR -2.52 0 0 1 100% 0 HWUIKJWOZNTZQM-UHFFFAOYSA-N CC(C)NC(=O)c1ccc(C)c(c1)-c1ccc(cc1)C(=O)NCC1CC1 44578254 1 NB2016_GPCR -5.58 0 0 1 100% 0 HNOVOESCCUJDRT-UHFFFAOYSA-N Cc1ccc(NC(=O)c2ccoc2)cc1-c1ccc(cc1)C(=O)NCC1CC1 44593640 1 NB2016_GPCR 5.38 0 0 1 100% 0 LOMWKXCERLJDPO-UHFFFAOYSA-N CCC(=O)Nc1ccc(C)c(c1)-c1ccc(cc1)C(=O)NCC1CC1 44578401 1 NB2016_GPCR 6.35 0 0 1 100% 0 HZKJOEBOIMSMJP-UHFFFAOYSA-N Cc1ccc(cc1-c1ccc2[nH]ncc2c1)C(=O)NC1CC1 10469531 1 NB2016_GPCR 4.02 0 0 1 100% 0 LUZCFTLMLBCTTK-BJILWQEISA-N Cl.Cc1cc(O)cc(C)c1\C=C\c1cncc(c1)-c1nn[nH]n1 57400542 1 NB2016_GPCR 84.24 1 1 0 100% 1 TZPMELZXMICXNO-VOTSOKGWSA-N Cc1cc(O)cc(C)c1\C=C\c1cncc(c1)C(=O)OC(C)(C)C 44418545 1 NB2016_GPCR 15.65 0 0 1 100% 0 WJVCASAEBZAPDS-ONEGZZNKSA-N Cc1cc(O)cc(C)c1\C=C\c1cncc(c1)C(N)=O 44418540 1 NB2016_GPCR 14.42 0 0 1 100% 0 OEEUGRMNVFZVEG-SNAWJCMRSA-N COC(=O)c1cncc(\C=C\c2c(C)cc(O)cc2C)c1 44418532 1 NB2016_GPCR 20.02 0 0 1 100% 0 NLOKJGFIQFVGNZ-MDZDMXLPSA-N CCc1cccc(CC)c1\C=C\c1cncc(c1)C(=O)NC 44418546 1 NB2016_GPCR 10.21 0 0 1 100% 0 IDHOIXYTISLBFT-BQYQJAHWSA-N CNC(=O)c1cncc(\C=C\c2ccccc2C)c1 44418555 1 NB2016_GPCR 20.73 0 0 1 100% 0 GHHDPZAABUUQIX-AATRIKPKSA-N CNC(=O)Oc1cc(C)c(\C=C\c2cncc(c2)C(=O)NC)c(C)c1 44418572 1 NB2016_GPCR 14.58 0 0 1 100% 0 LPZDPCXVCBSYEC-AATRIKPKSA-N CN(C)C(=O)c1cncc(\C=C\c2c(C)cc(O)cc2C)c1 44418533 1 NB2016_GPCR 1.79 0 0 1 100% 0 HVTWLTGGYKBXHX-VOTSOKGWSA-N CNC(=O)c1cncc(\C=C\c2ccccc2Cl)c1 44418556 1 NB2016_GPCR 27.69 0 0 1 100% 0 VCTNTQPZRCNWJA-BQYQJAHWSA-N CNC(=O)c1cncc(\C=C\c2c(C)cccc2C)c1 44418539 1 NB2016_GPCR 16.54 0 0 1 100% 0 OXUXFBQTNQPGCQ-IPZCTEOASA-N Cl.Cc1cc(cc(C)c1\C=C\c1cncc(c1)-c1nn[nH]n1)-c1ccco1 57398867 1 NB2016_GPCR 75.24 1 1 0 100% 1 DMGXXSZZNPKCTM-AATRIKPKSA-N CNC(=O)c1cncc(\C=C\c2c(Cl)cccc2Cl)c1 44418547 1 NB2016_GPCR 38.75 0 0 1 100% 0 RGNYFCKORHOKTQ-UHDJGPCESA-N Cl.Cc1cc(cc(C)c1\C=C\c1cncc(c1)-c1nn[nH]n1)-c1ccccn1 57398866 1 NB2016_GPCR 50.77 1 1 0 100% 1 YEIAMNOHYKXSFB-FPOVZHCZSA-N CN(C)C(=O)O[C@@H]1CN[C@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 25263274 1 NB2016_GPCR 8.64 0 0 1 100% 0 PEPUZAMPTKKJFX-UHFFFAOYSA-N Cl.Fc1cccc(COc2ccc(Nc3ncnc4cc(sc34)-c3ccc[nH]3)cc2Cl)c1 57401575 1 NB2016_GPCR 1.7 0 0 1 100% 0 YEIAMNOHYKXSFB-TZIWHRDSSA-N CN(C)C(=O)O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 11273032 1 NB2016_GPCR 11.98 0 0 1 100% 0 IYINYGZMZPUBOK-TZIWHRDSSA-N CCNC(=O)O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 11307581 1 NB2016_GPCR 10.33 0 0 1 100% 0 NXPQOKLTKBGJEH-UHFFFAOYSA-N CS(=O)(=O)CCNCc1cc(cs1)-c1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2s1 44571414 1 NB2016_GPCR 6.39 0 0 1 100% 0 PBIJKZCHYCDPPC-UHFFFAOYSA-N Fc1cccc(COc2ccc(Nc3ncnc4sc(cc34)-c3cccs3)cc2Cl)c1 44571453 1 NB2016_GPCR 4.12 0 0 1 100% 0 ZXVPQQUYVOHTBO-UHFFFAOYSA-N Fc1cccc(COc2ccc(Nc3ncnc4sc(cc34)-c3ccco3)cc2Cl)c1 44571435 1 NB2016_GPCR 16.97 0 0 1 100% 0 SMQZLZAGBDDASN-ZHEQYFEDSA-N OC(=O)C(F)(F)F.Fc1ccc(F)c(Cn2ccc3cc(Nc4ncnc5cc(sc45)C#C[C@@H]4C[C@H](CN4)OC(=O)N4CCOCC4)ccc23)c1 56604049 1 NB2016_GPCR 1.5 0 0 1 100% 0 NKOJMDRKLJSOJR-FYYLOGMGSA-N Fc1cccc(COc2ccc(Nc3ncnc4cc(sc34)C#C[C@@H]3C[C@H](CN3)OC(=O)N3CCOCC3)cc2Cl)c1 11284937 1 NB2016_GPCR 21.92 0 0 1 100% 0 LGOFDYJCRIMGHI-ZHEQYFEDSA-N Cl.O=C(O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc4n(Cc5ccccc5)ncc4c3)c2s1)N1CCOCC1 57391097 1 NB2016_GPCR 9.52 0 0 1 100% 0 RRZNKYJMPHVLDI-JIMLSGQQSA-N OC(=O)C(F)(F)F.O=C(O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(Cc4ccccc4)cc3)c2s1)N1CCOCC1 56603973 1 NB2016_GPCR 5.45 0 0 1 100% 0 FIFYQOXBCARPBQ-UHFFFAOYSA-N Cl.COC(=O)Nc1nc2cc(Oc3cccc(NC(=O)Nc4cc(ccc4F)C(F)(F)F)c3)ccc2[nH]1 57399798 1 NB2016_GPCR -3.58 0 0 1 100% 0 OEYVBXJCSSKWJW-UHFFFAOYSA-N Cl.COC(=O)Nc1nc2cc(Oc3ccc(NC(=O)Nc4ccccc4)cc3)ccc2[nH]1 57396352 1 NB2016_GPCR 4.12 0 0 1 100% 0 HKPBZPKKYDOKSE-UHFFFAOYSA-N Cl.COC(=O)Nc1nc2cc(Oc3ccc(NC(=O)Nc4cccc(Br)c4)cc3)ccc2[nH]1 57396351 1 NB2016_GPCR 8.8 0 0 1 100% 0 BBGZUGGIEIYPCN-UHFFFAOYSA-N Cl.COC(=O)Nc1nc2ccc(cc2[nH]1)S(=O)(=O)c1ccc(NC(=O)Nc2cc(ccc2F)C(F)(F)F)cc1 57398147 1 NB2016_GPCR -6.28 0 0 1 100% 0 QMTGTQNHZXEXLD-UHFFFAOYSA-N Cl.COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(ccc4F)C(F)(F)F)cc3)cc2s1 57401572 1 NB2016_GPCR 27.19 0 0 1 100% 0 LMWATHMMGRFQHI-UHFFFAOYSA-N Cl.Fc1ccc(cc1NC(=O)Nc1ccc(Oc2ccc3[nH]c(NC(=O)c4ccccc4)nc3c2)cc1)C(F)(F)F 57403317 1 NB2016_GPCR 39.99 0 0 1 100% 0 ZTYWWSYUDYNRMS-UHFFFAOYSA-N Cl.CN1CCN(CCCNc2nc3ccc(Oc4ccc(NC(=O)Nc5cc(ccc5F)C(F)(F)F)cc4)cc3[nH]2)CC1 57391092 1 NB2016_GPCR 4.81 0 0 1 100% 0 GQMGDJGIMHECBU-UHFFFAOYSA-N Cl.Fc1ccc(cc1NC(=O)Nc1ccc(Oc2ccc3[nH]c(NC(=O)c4ccco4)nc3c2)cc1)C(F)(F)F 57396350 1 NB2016_GPCR 58.56 1 1 0 100% 1 LIRNSPSAYSNIME-UHFFFAOYSA-N Cl.COC(=O)Nc1nc2cc(Oc3ccc(NC(=O)Nc4cccc(c4)C(O)=O)cc3)ccc2[nH]1 57399799 1 NB2016_GPCR 17.44 0 0 1 100% 0 IDBPJJQGJZOVMW-UHFFFAOYSA-N CCc1cccc(NC(=O)Nc2ccc(Oc3ccc4nc(NC(=O)OC)[nH]c4c3)cc2)c1 10160775 1 NB2016_GPCR 13.82 0 0 1 100% 0 LCFRJLLZJJURNJ-UHFFFAOYSA-N OS(O)(=O)=O.COC(=O)Nc1nc2ccc(Sc3ccc(NC(=O)Nc4cc(ccc4F)C(F)(F)F)cc3)cc2[nH]1 56604030 1 NB2016_GPCR 25.33 0 0 1 100% 0 GCMIPJOZVCEMOU-UHFFFAOYSA-N Cl.COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)cc2[nH]1 57394599 1 NB2016_GPCR 7.76 0 0 1 100% 0 WFOPNLUSQIIBIX-UHFFFAOYSA-N COc1ccc(cc1)-c1nn2ncccc2c1-c1ccnc(Nc2ccc(Cl)c(c2)C(F)(F)F)n1 6539413 1 NB2016_GPCR 13.29 0 0 1 100% 0 OIPORLPSIAFDJE-UHFFFAOYSA-N FC(F)(F)c1cccc(c1)-c1nn2ncccc2c1-c1ccnc(Nc2ccc3OCCOc3c2)n1 6539422 1 NB2016_GPCR 5.7 0 0 1 100% 0 VCIUEFSUNSUNPA-UHFFFAOYSA-N Fc1ccc(cc1)-c1nn2ncccc2c1-c1ccnc(Nc2ccc3OCCOc3c2)n1 6539409 1 NB2016_GPCR 30.36 0 0 1 100% 0 LKJHBVBZNPEUNP-UHFFFAOYSA-N COc1ccc(cc1)-c1nn2ncccc2c1-c1ccnc(Nc2ccc(F)c(F)c2)n1 6539412 1 NB2016_GPCR 9.68 0 0 1 100% 0 KLEPBNXGYXGZGI-UHFFFAOYSA-N Fc1ccc(Nc2nccc(n2)-c2c(nn3ncccc23)-c2ccc(cc2)C(F)(F)F)cc1F 6539417 1 NB2016_GPCR -0.46 0 0 1 100% 0 KFMDNTIUGNJKPB-UHFFFAOYSA-N Clc1ccc(cc1)-c1nn2ncccc2c1-c1ccnc(Nc2ccccc2)n1 6539424 1 NB2016_GPCR 11.21 0 0 1 100% 0 QKEWQKWUSAUMEH-UHFFFAOYSA-N Cc1ccc2c(c(nn2n1)-c1ccc(F)cc1)-c1ccnc(Nc2ccccc2)n1 6539440 1 NB2016_GPCR 14.16 0 0 1 100% 0 MQWZYEDJGHLFFI-UHFFFAOYSA-N FC(F)(F)c1ccc(cc1)-c1nn2ncccc2c1-c1ccnc(Nc2ccc3OCCOc3c2)n1 6539418 1 NB2016_GPCR 22.23 0 0 1 100% 0 JLEUOCWABWBHQW-UHFFFAOYSA-N Cc1ccc2c(c(nn2n1)-c1ccc(cc1)C(F)(F)F)-c1ccnc(Nc2ccc3OCCOc3c2)n1 6539439 1 NB2016_GPCR 2.22 0 0 1 100% 0 PHMQSKGFSDGFMK-UHFFFAOYSA-N COc1ccc(cc1)-c1nn2ncccc2c1-c1ccnc(Nc2ccc3OCCOc3c2)n1 6539414 1 NB2016_GPCR 51.11 1 1 0 100% 1 BWBYKJFTJZIURF-UHFFFAOYSA-N COc1ccc(cc1)-c1nn2ncccc2c1-c1ccnc(Nc2cccc(c2)C(F)(F)F)n1 6539411 1 NB2016_GPCR 9.47 0 0 1 100% 0 YYNPIMSTDPEJPS-UHFFFAOYSA-N Cc1ccc2c(c(nn2n1)-c1ccccc1)-c1ccnc(Nc2cccc(c2)C(F)(F)F)n1 6539430 1 NB2016_GPCR 19.46 0 0 1 100% 0 MUZOXFIYPZZDCU-UHFFFAOYSA-N Cl.CN(C)CCNC(=O)Nc1ccc(cc1)N(C)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1 57403316 1 NB2016_GPCR 47.09 0 0 1 100% 0 NOIDWOQNGSHXOA-UHFFFAOYSA-N Cl.CN(c1ccc(NC(=O)NCCN2CCOCC2)cc1)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1 57391091 1 NB2016_GPCR 63.48 1 1 0 100% 1 NXPQZPWXVHIWGN-UHFFFAOYSA-N CN(c1ccc(NC(=O)Nc2c(Cl)cccc2Cl)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1 5329831 1 NB2016_GPCR 84.08 1 1 0 100% 1 LACXBAFCYJYVNY-UHFFFAOYSA-N Cl.CN(c1ccc(NC(=O)Nc2cccc(c2)C(=O)N2CCN(C)CC2)cc1)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1 - 1 NB2016_GPCR 0 0 1 100% 0 SNRUTMWCDZHKKM-UHFFFAOYSA-N CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(c2)S(N)(=O)=O)n1 5329829 1 NB2016_GPCR 82.2 1 1 0 100% 1 QZFLQLMWGKMMGY-UHFFFAOYSA-N Cl.Cc1ccc(Nc2ccnc(Nc3cccc(c3)C(N)=O)n2)cc1O 57392873 1 NB2016_GPCR 52.13 1 1 0 100% 1 NQHLFCVNEBJHOT-UHFFFAOYSA-N NC(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1 24896610 1 NB2016_GPCR 58.29 1 1 0 100% 1 JSNDMDCDIXZZDC-UHFFFAOYSA-N Cl.NC(=O)c1cccc(Nc2nccc(Nc3cccc(F)c3)n2)c1 57398149 1 NB2016_GPCR 44.29 0 0 1 100% 0 DQBBVXOEACBXDP-UHFFFAOYSA-N Cl.CN(c1ccc2c(C)nn(C)c2c1)c1ccnc(Nc2cccc(c2)S(N)(=O)=O)n1 24949545 1 NB2016_GPCR 80.65 1 1 0 100% 1 DOYSAAFZVDAQAN-UHFFFAOYSA-N Cl.CN(c1ccc2c(C)n(C)nc2c1)c1ccnc(Nc2cccc(c2)S(N)(=O)=O)n1 57398144 1 NB2016_GPCR 60.08 1 1 0 100% 1 SQQAPOSROFWHIB-UHFFFAOYSA-N COc1cc(Nc2nccc(Nc3ccc4c(C)n[nH]c4c3)n2)cc(OC)c1OC 9822610 1 NB2016_GPCR 77.34 1 1 0 100% 1 AZCBRJLSKDKJBS-UHFFFAOYSA-N Cl.CCS(=O)(=O)c1ccc(OC)c(Nc2nccc(n2)N(C)c2ccc3c(C)n[nH]c3c2)c1 57395310 1 NB2016_GPCR 82.45 1 1 0 100% 1 LGTURXDQKJRHSF-UHFFFAOYSA-N COc1ccc2[nH]c3c4[nH]c5ccc(OC)cc5c4c4C(=O)NC(=O)c4c3c2c1 5482344 1 NB2016_GPCR 89.01 1 1 0 100% 1 YYGKSMKAYKZSBC-UHFFFAOYSA-N Oc1ccc(NC2=C(C(=O)NC2=O)c2cccc(Cl)c2)cc1Cl 6539478 1 NB2016_GPCR 8.8 0 0 1 100% 0 ONVZFCHLOZUXRP-UHFFFAOYSA-N OC(=O)c1cc(NC2=C(C(=O)NC2=O)c2cccc(Cl)c2)ccc1Cl 448008 1 NB2016_GPCR 10.96 0 0 1 100% 0 ACQZMAJVOPRMQJ-UHFFFAOYSA-N O=C1NC(=O)C(=C1Nc1ccccc1)c1ccccc1 6539451 1 NB2016_GPCR 9.19 0 0 1 100% 0 LSXUOGJVNXPHBN-UHFFFAOYSA-N Clc1ccc(cc1)C1=C(N2CCc3ccccc23)C(=O)NC1=O 6539521 1 NB2016_GPCR -0.43 0 0 1 100% 0 OXYHNOHLBLUYKQ-UHFFFAOYSA-N COc1ccc(cc1)C1=C(N2CCc3ccccc23)C(=O)NC1=O 6539522 1 NB2016_GPCR 13.86 0 0 1 100% 0 ACBZAFIQJQQSBY-UHFFFAOYSA-N OC(=O)c1cc(NC2=C(C(=O)NC2=O)c2ccc(Cl)cc2)ccc1Cl 6539502 1 NB2016_GPCR 0.53 0 0 1 100% 0 LLELAEGDEATZFN-UHFFFAOYSA-N Oc1c(Cl)cc(NC2=C(C(=O)NC2=O)c2ccccc2Cl)cc1Cl 6539482 1 NB2016_GPCR 11.52 0 0 1 100% 0 RSOMSYHDLLNJGQ-UHFFFAOYSA-N Oc1cccc(NC2=C(C(=O)NC2=O)c2ccccc2Cl)c1 6539466 1 NB2016_GPCR 2.57 0 0 1 100% 0 XCYIIVRZXLZJER-UHFFFAOYSA-N COc1ccccc1C1=C(Nc2ccccc2)C(=O)NC1=O 6539453 1 NB2016_GPCR 16.11 0 0 1 100% 0 QOJSERWVVHZZPL-UHFFFAOYSA-N Oc1c(Cl)cc(NC2=C(C(=O)NC2=O)c2cccc(c2)N(=O)=O)cc1Cl 6539487 1 NB2016_GPCR 16.71 0 0 1 100% 0 NITFTDTXTHHURN-UHFFFAOYSA-N Cc1ccc(cc1)-c1cc2c(NC(=O)C3CC3)ncnc2o1 6539751 1 NB2016_GPCR 6.56 0 0 1 100% 0 QGHMHWPBFHABJY-UHFFFAOYSA-N COc1ccc(cc1)-c1coc2ncnc(N)c12 5329801 1 NB2016_GPCR -4.86 0 0 1 100% 0 DIJLFIHLUYAZCI-UHFFFAOYSA-N COc1ccc(cc1)-c1cc2c(N)ncnc2o1 5329802 1 NB2016_GPCR 6.1 0 0 1 100% 0 PILHXMMEJPSZLL-UHFFFAOYSA-N Nc1ncc(-c2cccc(c2)S(N)(=O)=O)c2scc(-c3ccc(F)c(Cl)c3)c12 11281930 1 NB2016_GPCR 35.96 0 0 1 100% 0 VLTNUYNTYZRWQD-UHFFFAOYSA-N Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(cc(c4)C(F)(F)F)C(F)(F)F)cc3)c12 23646936 1 NB2016_GPCR 33.81 0 0 1 100% 0 QBXPWMMWFOWEJN-UHFFFAOYSA-N Cl.COc1ccc(cc1)-c1oc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cc(ccc2F)C(F)(F)F)cc1 57391096 1 NB2016_GPCR 85.34 1 1 0 100% 1 LSVIBAPJYUUVJJ-UHFFFAOYSA-N Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cccc(c4)C(F)(F)F)cc3)c12 23646938 1 NB2016_GPCR 52.81 1 1 0 100% 1 FUQAHBLEGDXXKS-UHFFFAOYSA-N CS(=O)(=O)Nc1cccc(c1)-c1ccc2c(NC(=O)C3CC3)n[nH]c2c1 6539599 1 NB2016_GPCR -6.75 0 0 1 100% 0 UJERGWSOAWHUAX-UHFFFAOYSA-N Fc1ccc(F)c(c1)-c1ccc2c(NC(=O)C3CC3)n[nH]c2c1 6539603 1 NB2016_GPCR 7.03 0 0 1 100% 0 XMBGRSAVBPRZAS-UHFFFAOYSA-N O=C(Nc1n[nH]c2cc(ccc12)-c1ccccc1)C1CC1 6539593 1 NB2016_GPCR 7.79 0 0 1 100% 0 FXJZPZMEETZHRB-UHFFFAOYSA-N Fc1ccc(cc1)-c1ccc2c(NC(=O)C3CC3)n[nH]c2c1 6539607 1 NB2016_GPCR 5.38 0 0 1 100% 0 AXXSVTAXFAAJTE-UHFFFAOYSA-N NS(=O)(=O)c1cccc(c1)-c1ccc2c(NC(=O)C3CC3)n[nH]c2c1 6539598 1 NB2016_GPCR 2.91 0 0 1 100% 0 PXDJFHKHAHQLSC-UHFFFAOYSA-N CS(=O)(=O)Nc1ccc(cc1)-c1ccc2c(NC(=O)C3CC3)n[nH]c2c1 6539600 1 NB2016_GPCR 5.17 0 0 1 100% 0 ZZTJLVZEYMOZSD-UHFFFAOYSA-N NS(=O)(=O)c1ccc(cc1)-c1ccc2c(NC(=O)C3CC3)n[nH]c2c1 6539597 1 NB2016_GPCR 4.7 0 0 1 100% 0 CFMHJOOAJUEZAN-UHFFFAOYSA-N COc1ccc(cc1)-c1ccc2c(NC(=O)C3CC3)n[nH]c2n1 6539567 1 NB2016_GPCR 11.96 0 0 1 100% 0 BSHCILRNXWKQAL-UHFFFAOYSA-N CN1CCC(CC1)C(=O)Nc1n[nH]c2nc(-c3ccc(O)cc3)c(Br)cc12 135435015 1 NB2016_GPCR 6.51 0 0 1 100% 0 ICEJPUIRDWMBNZ-BTJKTKAUSA-N OC(=O)\C=C/C(O)=O.CN1CCC(CC1)C(=O)Nc1n[nH]c2nc(-c3ccc(O)cc3)c(Br)cc12 136068093 1 NB2016_GPCR 6.06 0 0 1 100% 0 GVYKLTFFLMMUEN-UHFFFAOYSA-N Brc1cc2c(NC(=O)C3CC3)n[nH]c2nc1-c1ccco1 6539611 1 NB2016_GPCR -0.4 0 0 1 100% 0 VNVKSDCWJDOWNE-UHFFFAOYSA-N Oc1ccc(cc1)-c1nc2[nH]nc(NC(=O)C3CC3)c2cc1Br 135435011 1 NB2016_GPCR 20.35 0 0 1 100% 0 IZHQZRNVMNTCAO-LREBCSMRSA-N O[C@H]([C@@H](O)C(O)=O)C(O)=O.CCN1CCC(CC(=O)Nc2n[nH]c3nc(-c4cccs4)c(Br)cc23)CC1 56604026 1 NB2016_GPCR 4.72 0 0 1 100% 0 FJINJXZTEKDFRA-UHFFFAOYSA-N O=C(Nc1n[nH]c2nc(ccc12)-c1ccco1)C1CC1 6539592 1 NB2016_GPCR 1.24 0 0 1 100% 0 DUZCSXXJVYCEKF-UHFFFAOYSA-N Cl.NC(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc2OCOc2c1)-c1ccccn1 57403318 1 NB2016_GPCR -0.98 0 0 1 100% 0 MANCZWLKICJSHK-UHFFFAOYSA-N Cl.C1Cc2nc(c(-c3ccc4OCOc4c3)n2C1)-c1ccccn1 57394600 1 NB2016_GPCR 0.08 0 0 1 100% 0 OXDOLEPGFYPERU-UHFFFAOYSA-N OCc1ccc(cc1)-c1nc(c([nH]1)-c1ccc2OCOc2c1)-c1ccccn1 9951300 1 NB2016_GPCR -4.68 0 0 1 100% 0 LBPKYPYHDKKRFS-UHFFFAOYSA-N Cc1cccc(n1)-c1n[nH]cc1-c1ccc2ncccc2n1 449054 1 NB2016_GPCR 0.33 0 0 1 100% 0 JVXFJMXCRSAZFH-UHFFFAOYSA-N Nc1nc(c(s1)-c1ccc2ncccc2n1)-c1cccc(Cl)c1 11473228 1 NB2016_GPCR 11.51 0 0 1 100% 0 WDANXJFHYRXNLL-UHFFFAOYSA-N Nc1nc(c(s1)-c1ccc2ncccc2n1)-c1ccc(F)cc1 11290221 1 NB2016_GPCR 6.8 0 0 1 100% 0 NQQBKOGAKSBCSI-UHFFFAOYSA-N Nc1nc(c(s1)-c1ccc2ncccc2n1)-c1ccccn1 9922527 1 NB2016_GPCR 5.67 0 0 1 100% 0 IWKYADYEFPLAEG-UHFFFAOYSA-N CC(=O)NCc1cccc(c1)C#Cc1cncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1 11605761 1 NB2016_GPCR -1.3 0 0 1 100% 0 QTJJFCPBQRQZAR-UHFFFAOYSA-N Fc1cccc(COc2ccc(Nc3ncncc3C#Cc3ccccc3)cc2Cl)c1 11502866 1 NB2016_GPCR 9.13 0 0 1 100% 0 WRXRFFUVXFNKGG-UHFFFAOYSA-N Nc1nccc(n1)C#Cc1cncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1 11640889 1 NB2016_GPCR 8.89 0 0 1 100% 0 KHQLMFFPQINCMZ-UHFFFAOYSA-N CC(=O)Nc1cccc(c1)C#Cc1cncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1 11656050 1 NB2016_GPCR 1.04 0 0 1 100% 0 CNRXAYAWNNSNLT-UHFFFAOYSA-N CC(=O)Nc1cccc(n1)C#Cc1cncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1 11627264 1 NB2016_GPCR 13.14 0 0 1 100% 0 KOOYTOMPIPMGEP-UHFFFAOYSA-N CNC(=O)c1cccc(c1)C#Cc1cncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1 44410704 1 NB2016_GPCR 10.84 0 0 1 100% 0 PTARQPWAPBTGAG-UHFFFAOYSA-N Nc1ccc(cc1)C#Cc1cncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1 11669455 1 NB2016_GPCR 0 0 1 100% 0 ONINFKOEYCCERZ-UHFFFAOYSA-N Fc1ccc(cc1)C(=O)Nc1sc2CCCCc2c1C#N 579429 1 NB2016_GPCR 2.53 0 0 1 100% 0 WTBQHGKQMCKGNX-UHFFFAOYSA-N Fc1ccc(C(=O)Nc2sc3CCCCc3c2C#N)c2ccccc12 44431824 1 NB2016_GPCR -2.57 0 0 1 100% 0 WQGDQGAFSDMBLA-UHFFFAOYSA-N O=C(Nc1sc2CCCCc2c1C#N)c1cccc2ccccc12 766949 1 NB2016_GPCR -2.02 0 0 1 100% 0 KTBZRPANEUUZDW-UHFFFAOYSA-N O=C(Nc1sc2N(CCCc2c1C#N)C(=O)C1CC1)c1cccc2ccccc12 16664858 1 NB2016_GPCR 8.89 0 0 1 100% 0 GLZXTMBTCQJTRD-UHFFFAOYSA-N OC(=O)C(O)=O.O=C(CN1CCOCC1)Nc1sc2CCCCc2c1C#N 16236469 1 NB2016_GPCR 8.64 0 0 1 100% 0 YVYPYORTKAIUGJ-UHFFFAOYSA-N Fc1ccccc1C(=O)Nc1sc2CCCCc2c1C#N 766948 1 NB2016_GPCR -0.58 0 0 1 100% 0 INRJBVLMKPWSHK-UHFFFAOYSA-N NC(=O)c1cc(cc(-c2ccncc2)c1N)-c1ccc(F)cc1 16048303 1 NB2016_GPCR 7.48 0 0 1 100% 0 KDDJEKWJEFRYAO-UHFFFAOYSA-N NC(=O)c1cc(cc(-c2ccccc2)c1N)-c1ccncc1 16048415 1 NB2016_GPCR 6.5 0 0 1 100% 0 PGMGCWOOCLJXIF-UHFFFAOYSA-N COc1c(cc(cc1-c1ccc(cc1)S(N)(=O)=O)-c1ccc(Cl)cc1)C(N)=O 25190926 1 NB2016_GPCR 3.9 0 0 1 100% 0 QEYUQXQAUUYZDC-UHFFFAOYSA-N COc1ccc(cc1C(N)=O)-c1ccncc1 25190924 1 NB2016_GPCR 5.16 0 0 1 100% 0 UZFISAOOMRYRDS-UHFFFAOYSA-N CNC(=O)c1cc(cc(-c2ccc(cc2)S(=O)(=O)N2CCCC2)c1N)-c1ccc(F)cc1 25190921 1 NB2016_GPCR 2.41 0 0 1 100% 0 WGNQUKSMRNUEGI-UHFFFAOYSA-N CS(=O)(=O)Nc1ccc(cc1)-c1cc(cc(C(N)=O)c1N)-c1ccccc1 16048194 1 NB2016_GPCR 5.5 0 0 1 100% 0 OYNBTBJATZVIGH-UHFFFAOYSA-N CC1=C(C(CC(=O)N1)c1ccc(cc1)C(F)(F)F)C(=O)Nc1cc(Cl)c2[nH]ncc2c1 11751266 1 NB2016_GPCR 3.87 0 0 1 100% 0 HEAIGWIZTYAQTC-UHFFFAOYSA-N CC1=C(C(NC(=O)N1)c1ccc(F)cc1)C(=O)Nc1ccc2[nH]ncc2c1 11233873 1 NB2016_GPCR 31.18 0 0 1 100% 0 ODLNBFNBEPOFNC-UHFFFAOYSA-N CC1=C(C(CC(=O)N1)c1ccc2ccccc2c1)C(=O)Nc1ccc2[nH]ncc2c1 11269477 1 NB2016_GPCR 22.36 0 0 1 100% 0 HKWUUOHQLQALHL-UHFFFAOYSA-N Cc1n[nH]c2ccc(NC(=O)C3=C(C)NC(=O)CC3c3ccc(cc3)C(F)(F)F)cc12 11453116 1 NB2016_GPCR 31.32 0 0 1 100% 0 RHTXWIKPNGROHZ-UHFFFAOYSA-N CC1=C(C(CC(=O)N1)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc2[nH]ncc2c1 11247002 1 NB2016_GPCR 9.22 0 0 1 100% 0 VTWIDKVFGFLBGO-UHFFFAOYSA-N CC1=C(C(N=C(N1)c1ccc(nc1)C(F)(F)F)c1ccc(F)cc1)C(=O)Nc1ccc2[nH]ncc2c1 11569498 1 NB2016_GPCR 7.12 0 0 1 100% 0 CEWYEPGTYHBUBR-UHFFFAOYSA-N Cl.CN1CCC(CC1)C(=O)Nc1n[nH]c2nnc(cc12)-c1ccccc1 57400545 1 NB2016_GPCR 7.95 0 0 1 100% 0 MBCMENLQMHIZRZ-LREBCSMRSA-N O[C@H]([C@@H](O)C(O)=O)C(O)=O.CCN1CCC(CC(=O)Nc2n[nH]c3nnc(cc23)-c2cccc(F)c2F)CC1 - 1 NB2016_GPCR 4.94 0 0 1 100% 0 MQRCCAOSEHKWFF-UHFFFAOYSA-N OC(=O)C(F)(F)F.O=C(Nc1n[nH]c2nnc(cc12)-c1cccnc1)C1CC1 57400541 1 NB2016_GPCR 0.09 0 0 1 100% 0 ATFZVKCMRYDMIW-UHFFFAOYSA-N Cl.CCN1CCC(CC1)C(=O)Nc1n[nH]c2nnc(cc12)-c1cccc(F)c1F 57398861 1 NB2016_GPCR 0.05 0 0 1 100% 0 QVUJFGWIMPTAEH-UHFFFAOYSA-N NS(=O)(=O)c1ccc(Nc2cc(n[nH]2)-c2ccc(O)c(F)c2)cc1 135435019 1 NB2016_GPCR 24.29 0 0 1 100% 0 PVLOKYREDKFWTF-UHFFFAOYSA-N NS(=O)(=O)c1ccc(Nc2cc(n[nH]2)-c2cccc(O)c2)cc1 6539620 1 NB2016_GPCR 7.43 0 0 1 100% 0 UEIAWDHXOBFRSL-UHFFFAOYSA-N Cl.NS(=O)(=O)c1cccc(Nc2cc(n[nH]2)-c2ccc(F)cc2)c1 57393604 1 NB2016_GPCR 16.19 0 0 1 100% 0 FGUYNCHKIOFPMS-UHFFFAOYSA-N COc1cc(Nc2ncc3c(C)nc(-c4cccc(c4)C(F)(F)F)n3n2)cc(OC)c1OC 11328632 1 NB2016_GPCR 48.84 0 0 1 100% 0 UYDANWBUSABCEA-UHFFFAOYSA-N COc1cc(Nc2ncc3c(C)nc(-c4cccc(Oc5ccccc5)c4)n3n2)cc(OC)c1OC 11155941 1 NB2016_GPCR 23.81 0 0 1 100% 0 IFOFHKDVJCOAMH-UHFFFAOYSA-N Cc1nc(-c2ccccc2)n2nc(NCCCN3CCOCC3)ncc12 44589696 1 NB2016_GPCR 2.53 0 0 1 100% 0 BVHZLDLRNBQWRF-UHFFFAOYSA-N Cc1ccc(O)cc1Nc1ccnc2ccc(cc12)S(C)(=O)=O 9927432 1 NB2016_GPCR 13.73 0 0 1 100% 0 OSKOUNNDHHFTQP-UHFFFAOYSA-N Cl.Cc1ccc(O)cc1Nc1ccnc2cc(ccc12)-c1ccccn1 44532204 1 NB2016_GPCR 38.14 0 0 1 100% 0 WFQYBHCSVMMJEF-UHFFFAOYSA-N NS(=O)(=O)c1cccc(c1)-c1cc2ccncc2cc1OCc1ccccc1 42618163 1 NB2016_GPCR 4.7 0 0 1 100% 0 KKMQKOWAGAPQDL-UHFFFAOYSA-N NS(=O)(=O)c1ccc(cc1)-c1cc2ccncc2cc1OCc1ccccc1 42618164 1 NB2016_GPCR 16.02 0 0 1 100% 0