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P30542 | AA1R_HUMAN | Adenosine receptor A1 (ADORA1)

3D structures mapped by conservation among orthologs

[ Domain: "Family A G protein-coupled receptor-like" // 7tm_1_3 ]

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[ Domain: "Cytochromes" // UNK_F_TYPE ]

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[ Alpha Fold Model ] (go)


Known binders annotated in ChEMBL

IC50 table Ki table

molecule_chembl_id structure assay_type relation values units mol_wt smiles organism assay_chembl_id bao_label
CHEMBL3290768 OBDepict O N N Cl N CH 3 N H O N H F F IC50 = -34000.0 nM 421.83 Cn1ncc(C(=O)N2CCC(Nc3cc(=O)[nH]c4cc(F)c(F)cc34)CC2)c1Cl Homo sapiens CHEMBL3296314 single protein format
CHEMBL2419148 OBDepict CH 3 N S S N N F Ki = 0.00059 nM 291.38 CCn1c(/N=C/c2ccc(F)cc2)c(C#N)sc1=S Homo sapiens CHEMBL2422900 cell-based format
CHEMBL2419144 OBDepict N S N N S F Ki = 0.00063 nM 339.42 N#Cc1sc(=S)n(-c2ccccc2)c1/N=C/c1ccc(F)cc1 Homo sapiens CHEMBL2422900 cell-based format
CHEMBL2419139 OBDepict CH 3 N S S N N Br Ki = 0.00074 nM 352.28 CCn1c(/N=C/c2ccc(Br)cc2)c(C#N)sc1=S Homo sapiens CHEMBL2422900 cell-based format
CHEMBL1090577 OBDepict Cl N S S N N N N O Ki = 0.03 nM 385.86 S=c1sc2c(ncn3nc(-c4ccco4)nc23)n1-c1ccc(Cl)cc1 Homo sapiens CHEMBL1105451 cell-based format
CHEMBL1093271 OBDepict CH 3 N S S N N N N O Ki = 0.096 nM 303.37 CCn1c(=S)sc2c1ncn1nc(-c3ccco3)nc21 Homo sapiens CHEMBL1105451 cell-based format
CHEMBL2419137 OBDepict H 3 C N S S N N Br Ki = 0.1 nM 380.34 CCCCn1c(/N=C/c2ccc(Br)cc2)c(C#N)sc1=S Homo sapiens CHEMBL2422900 cell-based format
CHEMBL3317576 OBDepict CH 3 O N N NH 2 N N Ki = 0.15 nM 359.43 COc1cccc(CCCc2nc(N)c3nn(-c4ccccc4)cc3n2)c1 Homo sapiens CHEMBL3379783 cell-based format
CHEMBL1090578 OBDepict Cl N S S N N N N O Ki = 0.19 nM 385.86 S=c1sc2c(ncn3nc(-c4ccco4)nc23)n1-c1cccc(Cl)c1 Homo sapiens CHEMBL1105451 cell-based format
CHEMBL3317579 OBDepict HO N N NH 2 N N Ki = 0.22 nM 345.41 Nc1nc(CCCc2cccc(O)c2)nc2cn(-c3ccccc3)nc12 Homo sapiens CHEMBL3379783 cell-based format
CHEMBL3917647 OBDepict OH HN N N NH 2 S N O Ki = 0.23 nM 353.41 Nc1nc(NCCc2cccc(O)c2)nc2sc(-c3ccco3)nc12 Homo sapiens CHEMBL3878901 cell-based format
CHEMBL2419150 OBDepict N S N N S Br Ki = 0.25 nM 428.38 N#Cc1sc(=S)n(CCc2ccccc2)c1/N=C/c1ccc(Br)cc1 Homo sapiens CHEMBL2422900 cell-based format
CHEMBL207824 OBDepict H N N N N Ki = 0.29 nM 340.43 c1ccc(-c2nc(-c3ccccc3)c3nc(C4CCCC4)nc-3[nH]2)cc1 Homo sapiens CHEMBL866934 cell-based format
CHEMBL3414941 OBDepict H 3 C N N N N H O H OH H N H OH N N Cl N NH Ki = 0.311 nM 407.82 CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1 Homo sapiens CHEMBL3420488 cell-based format
CHEMBL1877326 OBDepict HO H O H HO H N H HO N N N NH H H H Ki = 0.38 nM 361.4 OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)ncnc32)[C@H](O)[C@@H]1O Homo sapiens CHEMBL4369158 cell-based format
CHEMBL1093018 OBDepict S S N N N N I N O Ki = 0.4 nM 477.31 S=c1sc2c(ncn3nc(-c4ccco4)nc23)n1-c1ccccc1I Homo sapiens CHEMBL1105451 cell-based format
CHEMBL194728 OBDepict NH 2 N N N N N H 3 C N N Ki = 0.4 nM 216.21 Cn1c(-n2nccn2)nc2c(N)ncnc21 Homo sapiens CHEMBL871844 cell-based format
CHEMBL512276 OBDepict H 3 C N O N N H O H 3 C O N H O F Ki = 0.4 nM 478.52 CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccc(F)cc4)cc3)cc2n(CCC)c1=O Homo sapiens CHEMBL976201 cell-based format
CHEMBL399214 OBDepict HO H O H HO H N H OH N N N N N H N Ki = 0.4 nM 427.47 OC[C@H]1O[C@@H](n2cnc3c(NC45CCC(CC4)C5)nc(-n4cccn4)nc32)[C@H](O)[C@@H]1O Homo sapiens CHEMBL889815 cell membrane format
CHEMBL3414946 OBDepict H 3 C N N N N H O H HO H N H OH N N N NH F Cl Ki = 0.432 nM 461.85 CCn1nnc([C@H]2O[C@@H](n3cnc4c(Nc5ccc(Cl)cc5F)ncnc43)[C@H](O)[C@@H]2O)n1 Homo sapiens CHEMBL3420488 cell-based format
CHEMBL4087306 OBDepict CH 3 N N N N H O H HO H N H HO N N N NH Ki = 0.438 nM 387.4 CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC5CC5)ncnc43)[C@H](O)[C@@H]2O)n1 Homo sapiens CHEMBL4052147 cell-based format
CHEMBL408918 OBDepict HO H O H OH H N H OH N N N NH 2 OH H Ki = 0.44 nM 397.39 Nc1nc(C#C[C@H](O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Homo sapiens CHEMBL643491 cell-based format
CHEMBL298474 OBDepict CH 3 N N O N H N O CH 3 O Ki = 0.45 nM 344.42 CCCn1c(=O)c2nc(C3CC4CC3C3OC43)[nH]c2n(CCC)c1=O Homo sapiens CHEMBL640561 cell-based format
CHEMBL3414942 OBDepict H 3 C N N N N H O H OH H N H HO N N N N H H H H Ki = 0.453 nM 427.47 CCn1nnc([C@H]2O[C@@H](n3cnc4c(N[C@H]5C[C@@H]6CC[C@@H]5C6)ncnc43)[C@H](O)[C@@H]2O)n1 Homo sapiens CHEMBL3420488 cell-based format
CHEMBL4105164 OBDepict CH 3 N N N N H O H HO H N H HO N N Cl N NH Ki = 0.454 nM 421.85 CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC5CC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1 Homo sapiens CHEMBL4052147 cell-based format
CHEMBL3916315 OBDepict H 2 N N N Cl OH Ki = 0.46 nM 297.75 Nc1ncc(-c2ccc(O)c(Cl)c2)c(-c2ccccc2)n1 Homo sapiens CHEMBL3878177 cell-based format
CHEMBL176551 OBDepict HO H O H HO H N H OH N N N NH Ki = 0.48 nM 361.4 OC[C@H]1O[C@@H](n2cnc3c(NC4C5CCC4CC5)ncnc32)[C@H](O)[C@@H]1O Homo sapiens CHEMBL860161 cell-based format
CHEMBL198008 OBDepict CH 3 S N N H N N Ki = 0.5 nM 306.39 CCSc1cccc2[nH]c(-c3cnc4ccccc4n3)nc12 Homo sapiens CHEMBL860279 cell-based format
CHEMBL4562258 OBDepict Cl H O H OH H N H OH N N N N H H H Ki = 0.51 nM 379.85 O[C@@H]1[C@@H](CCl)O[C@@H](n2cnc3c(NC4C[C@H]5CC[C@@H]4C5)ncnc32)[C@@H]1O Homo sapiens CHEMBL4369920 cell-based format
CHEMBL449575 OBDepict Cl H O H OH H N H OH N N N NH Ki = 0.51 nM 379.85 O[C@@H]1[C@@H](CCl)O[C@@H](n2cnc3c(NC4CC5CCC4C5)ncnc32)[C@@H]1O Homo sapiens CHEMBL1015328 cell-based format
CHEMBL3317578 OBDepict OH N N NH 2 N N Ki = 0.54 nM 345.41 Nc1nc(CCCc2ccccc2O)nc2cn(-c3ccccc3)nc12 Homo sapiens CHEMBL3379783 cell-based format
CHEMBL489640 OBDepict OH H O H OH H N H HO N N N HN Ki = 0.54 nM 361.4 OC[C@H]1O[C@@H](n2cnc3c(NC4CC5CCC4C5)ncnc32)[C@H](O)[C@@H]1O Homo sapiens CHEMBL1015328 cell-based format
CHEMBL3951351 OBDepict OH Cl N N N H H H HO Ki = 0.55 nM 395.89 Oc1ccc(-c2cnc(N[C@H]3CC[C@H](O)CC3)nc2-c2ccccc2)cc1Cl Homo sapiens CHEMBL3878177 cell-based format
CHEMBL221486 OBDepict H 3 C H 3 C N N H N Ki = 0.55 nM 327.43 CC(C)Cc1nc2c(-c3ccccc3)cc(-c3ccccc3)nc2[nH]1 Homo sapiens CHEMBL907967 cell-based format
CHEMBL2391834 OBDepict O N H O S N N Ki = 0.58 nM 347.4 O=C(Nc1nc(-c2ccccc2)c(-c2ccncc2)s1)c1ccco1 Homo sapiens CHEMBL2394445 cell-based format
CHEMBL591235 OBDepict OH N CH 3 N N O N N O H 3 C H 2 N Ki = 0.58 nM 428.54 CCCn1c(=O)c2c(ncn2CCN(CC)CCO)n(CCc2ccc(N)cc2)c1=O Homo sapiens CHEMBL1074297 single protein format
CHEMBL477444 OBDepict Cl H O H OH H N H HO N N N N H Ki = 0.59 nM 353.81 O[C@@H]1[C@@H](CCl)O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@@H]1O Homo sapiens CHEMBL1015328 cell-based format
CHEMBL232482 OBDepict HO H O H HO H N H OH N N N N N H N O NH 2 Ki = 0.6 nM 444.45 NC(=O)c1cnn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1 Homo sapiens CHEMBL889815 cell membrane format
CHEMBL190 OBDepict H 3 C N O N O CH 3 N N H Ki = 0.6 nM 180.17 Cn1c(=O)c2nc[nH]c2n(C)c1=O Homo sapiens CHEMBL829691 cell-based format
CHEMBL4128926 OBDepict OH O H H N H O N S S HN O O CH 3 CH 3 CH 3 IC50 = 0.61 nM 583.78 CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12 Homo sapiens CHEMBL4121465 single protein format
CHEMBL221343 OBDepict H 3 C CH 3 N N H N Ki = 0.61 nM 313.4 CC(C)c1nc2c(-c3ccccc3)cc(-c3ccccc3)nc2[nH]1 Homo sapiens CHEMBL907967 cell-based format
CHEMBL219625 OBDepict H N N N Ki = 0.62 nM 339.44 c1ccc(-c2cc(-c3ccccc3)c3nc(C4CCCC4)[nH]c3n2)cc1 Homo sapiens CHEMBL907967 cell-based format
CHEMBL262363 OBDepict HO H O H OH H N H OH N N N NH 2 OH H Ki = 0.67 nM 397.39 Nc1nc(C#C[C@@H](O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Homo sapiens CHEMBL643491 cell-based format
CHEMBL2092941 OBDepict OH H O H HO H N H HO N N N NH 2 OH Ki = 0.67 nM 397.39 Nc1nc(C#CC(O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Homo sapiens CHEMBL643491 cell-based format
CHEMBL3414940 OBDepict CH 3 N N N N H O H HO H N H HO N N N HN Ki = 0.682 nM 373.38 CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CC5)ncnc43)[C@H](O)[C@@H]2O)n1 Homo sapiens CHEMBL3420488 cell-based format
CHEMBL3093327 OBDepict H N N N O N CH 3 H 3 C H O H H Ki = 0.7 nM 300.36 Cn1c(=O)c2[nH]c([C@]34C[C@@H]5C[C@H](C[C@H]3C5)C4)nc2n(C)c1=O Homo sapiens CHEMBL3096091 single protein format
CHEMBL320872 OBDepict CH 3 N N O N H N O CH 3 Ki = 0.7 nM 384.52 CCCCn1c(=O)c2nc(C34CC5CC(CC3C5)C4)[nH]c2n(CCCC)c1=O Homo sapiens CHEMBL4259136 single protein format
CHEMBL1316674 OBDepict OH N N O N N H O CH 3 Ki = 0.7 nM 386.5 CCCCn1c(=O)c2[nH]c(C34CC5CC(CC3C5)C4)nc2n(CCCO)c1=O Homo sapiens CHEMBL4682726 cell membrane format
CHEMBL490250 OBDepict HO H O H HO H N H OH N N Cl N NH Ki = 0.71 nM 395.85 OC[C@H]1O[C@@H](n2cnc3c(NC4CC5CCC4C5)nc(Cl)nc32)[C@H](O)[C@@H]1O Homo sapiens CHEMBL1015328 cell-based format
CHEMBL52333 OBDepict CH 3 N N O N H N O CH 3 Ki = 0.72 nM 356.47 CCCn1c(=O)c2nc(C34CC5CC(CC3C5)C4)[nH]c2n(CCC)c1=O Homo sapiens CHEMBL640561 cell-based format
CHEMBL3414943 OBDepict H 3 C N N N N H O H HO H N H HO N N Cl N NH H H H Ki = 0.728 nM 461.91 CCn1nnc([C@H]2O[C@@H](n3cnc4c(N[C@H]5C[C@@H]6CC[C@@H]5C6)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1 Homo sapiens CHEMBL3420488 cell-based format
CHEMBL207529 OBDepict H N N N N Ki = 0.73 nM 354.46 c1ccc(-c2nc(-c3ccccc3)c3nc(C4CCCCC4)nc-3[nH]2)cc1 Homo sapiens CHEMBL866934 cell-based format
CHEMBL4541086 OBDepict Cl H O H HO H N H HO N N N N H H H H Ki = 0.76 nM 379.85 O[C@@H]1[C@@H](CCl)O[C@@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)ncnc32)[C@@H]1O Homo sapiens CHEMBL4369920 cell-based format
CHEMBL4078479 OBDepict CH 3 N N N N H O H OH H N H HO N N N HN I Ki = 0.768 nM 549.33 CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(I)c5)ncnc43)[C@H](O)[C@@H]2O)n1 Homo sapiens CHEMBL4052147 cell-based format
CHEMBL363807 OBDepict Cl N N N H N N H O H OH H HO H HO Ki = 0.8 nM 355.78 O[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O Homo sapiens CHEMBL830390 cell-based format
CHEMBL204780 OBDepict CH 3 H 3 C N N N N H Ki = 0.82 nM 314.39 CC(C)c1nc2[nH]c(-c3ccccc3)nc(-c3ccccc3)c-2n1 Homo sapiens CHEMBL866934 cell-based format
CHEMBL385109 OBDepict CH 3 N N CH 3 H N Ki = 0.87 nM 341.46 CCC(CC)c1nc2c(-c3ccccc3)cc(-c3ccccc3)nc2[nH]1 Homo sapiens CHEMBL907967 cell-based format
CHEMBL3121727 OBDepict H N N N O N CH 3 CH 3 O O N N Ki = 0.89 nM 380.41 Cn1c(=O)c2[nH]c(-c3ccc(OCCCn4ccnc4)cc3)nc2n(C)c1=O Homo sapiens CHEMBL3123573 cell-based format
CHEMBL392958 OBDepict H 3 C O O N N N N N H N N H O H OH H H OH HO Ki = 0.9 nM 473.49 CCOC(=O)c1cnn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1 Homo sapiens CHEMBL889815 cell membrane format
CHEMBL219160 OBDepict H N N N Ki = 0.9 nM 353.47 c1ccc(-c2cc(-c3ccccc3)c3nc(C4CCCCC4)[nH]c3n2)cc1 Homo sapiens CHEMBL907967 cell-based format
CHEMBL411245 OBDepict H 3 C N H O H O H OH H N H HO N N N N H H H H S Ki = 0.9 nM 432.51 CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@@H]5C[C@@H]4C4SC45)ncnc32)[C@H](O)[C@@H]1O Homo sapiens CHEMBL922120 cell-based format
CHEMBL3414936 OBDepict CH 3 N N N N H O H OH H N H HO N N N H 2 N Ki = 0.919 nM 333.31 CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)n1 Homo sapiens CHEMBL3420488 cell-based format
CHEMBL3907658 OBDepict CH 3 O N H N N NH 2 S N O Ki = 0.92 nM 367.43 COc1cccc(CCNc2nc(N)c3nc(-c4ccco4)sc3n2)c1 Homo sapiens CHEMBL3878901 cell-based format
CHEMBL4081876 OBDepict CH 3 N N N N H O H OH H N H HO N N N HN Br Ki = 0.95 nM 502.33 CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(Br)c5)ncnc43)[C@H](O)[C@@H]2O)n1 Homo sapiens CHEMBL4052147 cell-based format
CHEMBL3414937 OBDepict H 3 C N N N N H O H HO H N H OH N N Cl N NH 2 Ki = 0.966 nM 367.76 CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1 Homo sapiens CHEMBL3420488 cell-based format
CHEMBL3545407 OBDepict _ O + N O O H O H OH H N H HO N N N N H Ki = 0.97 nM 380.36 O=[N+]([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O Homo sapiens CHEMBL3705717 cell-based format
CHEMBL4557250 OBDepict N S N O NH 2 N OH Ki = 0.98 nM 362.41 N#Cc1c(N)nc(SCc2cccc(CO)c2)c(C#N)c1-c1ccco1 Homo sapiens CHEMBL4407526 cell-based format
CHEMBL391208 OBDepict H 3 C NH O N N N N N H N N H O H OH H H OH HO Ki = 1.0 nM 472.51 CCNC(=O)c1cnn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1 Homo sapiens CHEMBL889815 cell membrane format
CHEMBL394221 OBDepict OH H O H OH H N H HO N N N N N H N O HO Ki = 1.0 nM 471.47 O=C(O)c1cnn(-c2nc(NC34CCC(CC3)C4)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1 Homo sapiens CHEMBL889815 cell membrane format
CHEMBL4092832 OBDepict H 3 C N N O N N H OH Ki = 1.0 nM 338.41 CCCn1c(-c2cccc(O)c2)nc2nc(C3CCCC3)[nH]c2c1=O Homo sapiens CHEMBL3994388 cell-based format
CHEMBL16867 OBDepict H 2 N N N N N N N O Ki = 1.0 nM 345.37 Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12 Homo sapiens CHEMBL640560 cell-based format
CHEMBL592435 OBDepict OH NH N N N H Ki = 1.0 nM 308.39 OC1CCC(Nc2nc(-c3ccccc3)nc3[nH]ccc23)CC1 Homo sapiens CHEMBL1074297 single protein format
CHEMBL4521115 OBDepict N S N NH 2 N O N Ki = 1.02 nM 357.4 N#Cc1cccc(CSc2nc(N)c(C#N)c(-c3ccco3)c2C#N)c1 Homo sapiens CHEMBL4407526 cell-based format
CHEMBL3414945 OBDepict CH 3 N N N N H O H OH H N H HO N N Cl N HN O Ki = 1.06 nM 437.85 CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CCCO5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1 Homo sapiens CHEMBL3420488 cell-based format
CHEMBL3966761 OBDepict H OH H N H N N N Ki = 1.06 nM 386.5 O[C@H]1CC[C@H](Nc2ncc(-c3ccnc(C4CC4)c3)c(-c3ccccc3)n2)CC1 Homo sapiens CHEMBL3878177 cell-based format
CHEMBL438418 OBDepict HO H O H OH H N H OH N N N NH CH 3 H 3 C OH H Ki = 1.1 nM 439.47 CC(C)Nc1nc(C#C[C@H](O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Homo sapiens CHEMBL643491 cell-based format
CHEMBL136689 OBDepict CH 3 O N N N H 2 N N N N O Ki = 1.111 nM 389.42 COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1 Homo sapiens CHEMBL3366211 cell-based format
CHEMBL4521162 OBDepict CH 3 O O S N NH 2 N N N Ki = 1.18 nM 401.45 COC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3cccnc3)c2C#N)c1 Homo sapiens CHEMBL4407526 cell-based format
CHEMBL220535 OBDepict H N N N Ki = 1.2 nM 271.32 c1ccc(-c2cc(-c3ccccc3)c3nc[nH]c3n2)cc1 Homo sapiens CHEMBL907967 cell-based format
CHEMBL487754 OBDepict CH 3 N H O H O H OH H N H HO N N Cl N N H Ki = 1.2 nM 410.86 CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O Homo sapiens CHEMBL4012871 cell-based format
CHEMBL259704 OBDepict N N N NH O Ki = 1.2 nM 368.44 N#Cc1c(-c2ccccc2)nc(NC(=O)C2CCCC2)nc1-c1ccccc1 Homo sapiens CHEMBL922854 cell-based format
CHEMBL3121724 OBDepict H N N N O N H 3 C CH 3 O O N Ki = 1.2 nM 369.43 Cn1c(=O)c2[nH]c(-c3ccc(OCCN4CCCC4)cc3)nc2n(C)c1=O Homo sapiens CHEMBL3123573 cell-based format
CHEMBL4463802 OBDepict Cl N N N H N N H H H H OH H H H HO N H O Ki = 1.22 nM 458.95 O=C(NC1CC1)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)nc(Cl)nc31)[C@H](O)[C@@H]2O Homo sapiens CHEMBL4369920 cell-based format
CHEMBL3414944 OBDepict CH 3 N N N N H O H OH H N H HO N N N HN O Ki = 1.23 nM 403.4 CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CCCO5)ncnc43)[C@H](O)[C@@H]2O)n1 Homo sapiens CHEMBL3420488 cell-based format
CHEMBL383836 OBDepict CH 3 NH O H O H OH H N H OH N N N HN CH 3 OH O CH 3 Ki = 1.24 nM 496.52 CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)c4cccc(OC)c4)nc32)[C@H](O)[C@@H]1O Homo sapiens CHEMBL866264 cell-based format
CHEMBL284969 OBDepict OH H O H OH H N H HO N N Cl N N H IC50 = 1.3 nM 369.81 OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O Homo sapiens CHEMBL643299 cell-based format
CHEMBL3613124 OBDepict N S N NH 2 N N S O CH 3 Ki = 1.3 nM 379.47 COc1ccc(-c2c(C#N)c(N)nc(SCc3cscn3)c2C#N)cc1 Homo sapiens CHEMBL3615756 cell-based format
CHEMBL3317575 OBDepict H 3 C O N N NH 2 N N Ki = 1.31 nM 359.43 COc1ccccc1CCCc1nc(N)c2nn(-c3ccccc3)cc2n1 Homo sapiens CHEMBL3379783 cell-based format
CHEMBL4581984 OBDepict N S N O NH 2 N O H 2 N Ki = 1.32 nM 375.41 N#Cc1c(N)nc(SCc2cccc(C(N)=O)c2)c(C#N)c1-c1ccco1 Homo sapiens CHEMBL4407526 cell-based format
CHEMBL3642153 OBDepict _ O + N O O H O H HO H N H OH N N N N H Ki = 1.32 nM 394.39 O=[N+]([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O Homo sapiens CHEMBL3705238 single protein format
CHEMBL3121722 OBDepict H N N N O N H 3 C CH 3 O O HN Ki = 1.33 nM 383.45 Cn1c(=O)c2[nH]c(-c3ccc(OCCC4CCNCC4)cc3)nc2n(C)c1=O Homo sapiens CHEMBL3123573 cell-based format
CHEMBL3642155 OBDepict Cl N N N H N N H O H HO H H OH O S O O _ O + Na Ki = 1.36 nM 485.88 O=S(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.[Na+] Homo sapiens CHEMBL3705238 single protein format
CHEMBL3359414 OBDepict H 3 C N N N O N N Ki = 1.4 nM 435.53 CCc1nc2c(=O)n(Cc3ccccc3)nc(C3CCC3)c2c2cc(-c3ccccc3)nn12 Homo sapiens CHEMBL3383135 cell-based format
CHEMBL3969553 OBDepict OH N N NH 2 Ki = 1.4 nM 263.3 Nc1ncc(-c2ccc(O)cc2)c(-c2ccccc2)n1 Homo sapiens CHEMBL3878177 cell-based format
CHEMBL3235279 OBDepict HO O N S N N NH 2 N S Cl Ki = 1.4 nM 520.04 N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1 Homo sapiens CHEMBL3615756 cell-based format
CHEMBL4071338 OBDepict CH 3 N N N N H O H OH H N H HO N N N HN Cl Ki = 1.41 nM 457.88 CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(Cl)c5)ncnc43)[C@H](O)[C@@H]2O)n1 Homo sapiens CHEMBL4052147 cell-based format
CHEMBL4440752 OBDepict N S N O NH 2 N N Ki = 1.42 nM 333.38 N#Cc1c(N)nc(SCc2cccnc2)c(C#N)c1-c1ccco1 Homo sapiens CHEMBL4407526 cell-based format
CHEMBL3642154 OBDepict _ O + N O O H O H OH H N H HO N N N N H Ki = 1.47 nM 406.4 O=[N+]([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CC5CCC4C5)ncnc32)[C@H](O)[C@@H]1O Homo sapiens CHEMBL3705238 single protein format
CHEMBL2113457 OBDepict HO H O H HO H N H OH N N N N N H N N H N H O IC50 = 1.5 nM 497.52 O=C(N/N=N/c1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)Nc1ccccc1 Homo sapiens CHEMBL643300 cell-based format
CHEMBL3613120 OBDepict N S N NH 2 N N S OH Cl Ki = 1.5 nM 475.99 N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(O)cc1 Homo sapiens CHEMBL3615756 cell-based format