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P42330 | AK1C3_HUMAN | Aldo-keto reductase family 1 member C3 (AKR1C3)

3D structures mapped by conservation among orthologs

[ Domain: "TIM barrels" // Aldo_ket_red ]

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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
CHEMBL4110932 OBDepict HO O N CH 3 O H H H H 3 C N N H 3 C IC50 = 0.5 nM 459.59 Cc1cc(C2=CC[C@H]3[C@@H]4CCc5cc(C(=O)N(C)CCC(=O)O)ccc5[C@H]4CC[C@]23C)cnn1 Homo sapiens CHEMBL3889247 assay format
CHEMBL4113242 OBDepict OH O N H CH 3 H O H H H H 3 C N F IC50 = 0.8 nM 462.57 C[C@H](CC(=O)O)NC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12 Homo sapiens CHEMBL3889247 assay format
CHEMBL3914633 OBDepict OH O N H CH 3 H O H H H H 3 C N F IC50 = 1.2 nM 462.57 C[C@@H](CC(=O)O)NC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12 Homo sapiens CHEMBL3889247 assay format
CHEMBL4108488 OBDepict HO O N H 3 C O H H H CH 3 N F IC50 = 1.3 nM 462.57 CN(CCC(=O)O)C(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12 Homo sapiens CHEMBL3889247 assay format
CHEMBL4110197 OBDepict F N CH 3 H H H N H O O HO O IC50 = 1.4 nM 518.63 C[C@]12CC[C@@H]3c4ccc(C(=O)NCC5(C(=O)O)CCOCC5)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1 Homo sapiens CHEMBL3889247 assay format
CHEMBL4110193 OBDepict OH O H N O H H H H 3 C N F IC50 = 1.9 nM 474.58 C[C@]12CC[C@@H]3c4ccc(C(=O)N5CCC[C@H]5C(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1 Homo sapiens CHEMBL3889247 assay format
CHEMBL2413850 OBDepict O N N H OH H 3 C H 3 C IC50 = 2.1 nM 300.4 CC(C)(O)CC1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 Homo sapiens CHEMBL2415373 cell-based format
CHEMBL4114888 OBDepict HO O H H NH O H H H CH 3 N F IC50 = 2.2 nM 488.6 C[C@]12CC[C@@H]3c4ccc(C(=O)N[C@@H]5CCC[C@@H]5C(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1 Homo sapiens CHEMBL3889247 assay format
CHEMBL4106472 OBDepict OH O N CH 3 O H H H H 3 C N IC50 = 2.5 nM 444.58 CN(CCC(=O)O)C(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12 Homo sapiens CHEMBL3889247 assay format
CHEMBL477677 OBDepict O O CH 3 CH 3 CH 3 H H H IC50 = 2.9 nM 352.52 CC1(C)CC[C@@]2(CC[C@H]3[C@@H]4CCc5ccccc5[C@H]4CC[C@@]32C)OC1=O Homo sapiens CHEMBL962458 cell-based format
CHEMBL3103330 OBDepict Cl Cl N N N O O IC50 = 3.0 nM 344.24 O=C(N1CCOCC1)N1CCN(c2ccc(Cl)cc2Cl)CC1 Homo sapiens CHEMBL3108467 cell-based format
CHEMBL521703 OBDepict NH 2 O H H H CH 3 O O CH 3 CH 3 IC50 = 3.2 nM 395.54 CC1(C)CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(C(N)=O)ccc5[C@H]4CC[C@@]32C)OC1=O Homo sapiens CHEMBL1004013 cell-based format
CHEMBL4112723 OBDepict HO O N CH 3 O H H H H 3 C N F F F IC50 = 4.2 nM 512.57 CN(CCC(=O)O)C(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(C(F)(F)F)c3)=CC[C@@H]12 Homo sapiens CHEMBL3889247 assay format
CHEMBL4109088 OBDepict CH 3 O N CH 3 H H H N O CH 3 O HO IC50 = 4.4 nM 474.6 COc1cncc(C2=CC[C@H]3[C@@H]4CCc5cc(C(=O)N(C)CCC(=O)O)ccc5[C@H]4CC[C@]23C)c1 Homo sapiens CHEMBL3889247 assay format
CHEMBL2413860 OBDepict OH N O N H IC50 = 4.5 nM 272.35 O=C(c1cc2ccccc2[nH]1)N1CCC(CCO)CC1 Homo sapiens CHEMBL2415373 cell-based format
CHEMBL4107895 OBDepict OH O H N O H H H H 3 C N F IC50 = 5.3 nM 474.58 C[C@]12CC[C@@H]3c4ccc(C(=O)N5CCC[C@@H]5C(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1 Homo sapiens CHEMBL3889247 assay format
CHEMBL514854 OBDepict O O CH 3 CH 3 H H H IC50 = 6.1 nM 338.49 CC1CC[C@@]2(CC[C@H]3[C@@H]4CCc5ccccc5[C@H]4CC[C@@]32C)OC1=O Homo sapiens CHEMBL962458 cell-based format
CHEMBL521703 OBDepict NH 2 O H H H CH 3 O O CH 3 CH 3 Ki = 6.9 nM 395.54 CC1(C)CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(C(N)=O)ccc5[C@H]4CC[C@@]32C)OC1=O Homo sapiens CHEMBL1004012 single protein format
CHEMBL4109717 OBDepict CH 3 O N CH 3 H H H HN O O HO IC50 = 6.9 nM 460.57 COc1cncc(C2=CC[C@H]3[C@@H]4CCc5cc(C(=O)NCCC(=O)O)ccc5[C@H]4CC[C@]23C)c1 Homo sapiens CHEMBL3889247 assay format
CHEMBL4106762 OBDepict O O CH 3 CH 3 CH 3 O NH 2 Ki = 6.9 nM 395.54 CC1(C)CC[C@@]2(CCC3C4CCc5cc(C(N)=O)ccc5C4CC[C@]32C)OC1=O Homo sapiens CHEMBL3888223 assay format
CHEMBL4114361 OBDepict CH 3 O N CH 3 H H H HN O O HO IC50 = 7.3 nM 474.6 COc1cncc(C2=CC[C@H]3[C@@H]4CCc5cc(C(=O)NCCCC(=O)O)ccc5[C@H]4CC[C@]23C)c1 Homo sapiens CHEMBL3889247 assay format
CHEMBL4111690 OBDepict OH O HN O H H H CH 3 N F IC50 = 7.3 nM 434.51 C[C@]12CC[C@@H]3c4ccc(C(=O)NCC(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1 Homo sapiens CHEMBL3889247 assay format
CHEMBL121626 OBDepict OH O N H CH 3 Cl Ki = 8.0 nM 261.71 Cc1c(Cl)cccc1Nc1ccccc1C(=O)O Homo sapiens CHEMBL2038697 single protein format
CHEMBL4112035 OBDepict OH O HN O H H H CH 3 N F IC50 = 8.3 nM 448.54 C[C@]12CC[C@@H]3c4ccc(C(=O)NCCC(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1 Homo sapiens CHEMBL3889247 assay format
CHEMBL4107023 OBDepict F N H 3 C H H H NH O H 3 C H 3 C O HO IC50 = 8.5 nM 462.57 CC(C)(NC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12)C(=O)O Homo sapiens CHEMBL3889247 assay format
CHEMBL4111336 OBDepict OH O HN O H H H CH 3 N F IC50 = 8.5 nM 462.57 C[C@]12CC[C@@H]3c4ccc(C(=O)NCCCC(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1 Homo sapiens CHEMBL3889247 assay format
CHEMBL4113533 OBDepict OH O HN O H H H CH 3 N F F F IC50 = 8.5 nM 498.55 C[C@]12CC[C@@H]3c4ccc(C(=O)NCCC(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(C(F)(F)F)c1 Homo sapiens CHEMBL3889247 assay format
CHEMBL4109884 OBDepict F N H 3 C H H H NH O CH 3 CH 3 O OH IC50 = 9.1 nM 476.59 CC(C)(CNC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12)C(=O)O Homo sapiens CHEMBL3889247 assay format
CHEMBL4106813 OBDepict F N CH 3 H H H N H O O HO IC50 = 9.2 nM 474.58 C[C@]12CC[C@@H]3c4ccc(C(=O)NCC5(C(=O)O)CC5)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1 Homo sapiens CHEMBL3889247 assay format
CHEMBL490978 OBDepict H 3 C O O O O H 2 N H H H H 3 C O O H 3 C H 3 C IC50 = 9.5 nM 485.62 COCCOc1cc2c(cc1OC(N)=O)[C@H]1CC[C@@]3(C)[C@@H](CC[C@@]34CCC(C)(C)C(=O)O4)[C@@H]1CC2 Homo sapiens CHEMBL1004013 cell-based format
CHEMBL4106458 OBDepict CH 3 O N CH 3 H H H HN O H 3 C H 3 C O HO IC50 = 9.8 nM 488.63 COc1cncc(C2=CC[C@H]3[C@@H]4CCc5cc(C(=O)NCC(C)(C)C(=O)O)ccc5[C@H]4CC[C@]23C)c1 Homo sapiens CHEMBL3889247 assay format
CHEMBL514995 OBDepict O O H 3 C H H H IC50 = 10.0 nM 324.46 C[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CC[C@@]21CCCC(=O)O1 Homo sapiens CHEMBL962458 cell-based format
CHEMBL3103349 OBDepict I N N N O O IC50 = 10.0 nM 401.25 O=C(N1CCOCC1)N1CCN(c2ccc(I)cc2)CC1 Homo sapiens CHEMBL3108467 cell-based format
CHEMBL4111431 OBDepict HO O N CH 3 O H H H H 3 C H HO N F IC50 = 11.0 nM 478.56 CN(CCC(=O)O)C(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(F)c3)=C[C@H](O)[C@@H]12 Homo sapiens CHEMBL3889247 assay format
CHEMBL2333520 OBDepict CH 3 N S O O N O IC50 = 11.0 nM 322.43 CC1CCCCN1S(=O)(=O)c1ccc(N2CCCC2=O)cc1 Homo sapiens CHEMBL2346173 cell-based format
CHEMBL3103348 OBDepict Br N N N O O IC50 = 12.0 nM 354.25 O=C(N1CCOCC1)N1CCN(c2ccc(Br)cc2)CC1 Homo sapiens CHEMBL3108467 cell-based format
CHEMBL2172122 OBDepict Br N S O O O OH IC50 = 12.0 nM 396.26 O=C(O)c1cccc(S(=O)(=O)N2CCc3cc(Br)ccc3C2)c1 Homo sapiens CHEMBL2174987 cell-based format
CHEMBL2413851 OBDepict H 3 C OH N O N H IC50 = 12.0 nM 286.38 CC(O)CC1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 Homo sapiens CHEMBL2415373 cell-based format
CHEMBL2413852 OBDepict H 3 C O N O N H IC50 = 13.0 nM 284.36 CC(=O)CC1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 Homo sapiens CHEMBL2415373 cell-based format
CHEMBL3103331 OBDepict Cl CH 3 N N N O O IC50 = 13.0 nM 323.82 Cc1cc(Cl)ccc1N1CCN(C(=O)N2CCOCC2)CC1 Homo sapiens CHEMBL3108467 cell-based format
CHEMBL3103332 OBDepict HO N Cl N N O O IC50 = 13.0 nM 339.82 O=C(N1CCOCC1)N1CCN(c2ccc(Cl)cc2CO)CC1 Homo sapiens CHEMBL3108467 cell-based format
CHEMBL490979 OBDepict H 3 C O O N H H H H 3 C O O H 3 C H 3 C IC50 = 13.0 nM 451.61 COCCOc1cc2c(cc1C#N)[C@H]1CC[C@@]3(C)[C@@H](CC[C@@]34CCC(C)(C)C(=O)O4)[C@@H]1CC2 Homo sapiens CHEMBL1004013 cell-based format
CHEMBL3935879 OBDepict HO O S O O IC50 = 13.0 nM 316.38 O=C(O)c1cccc(S(=O)(=O)C2CCc3ccccc3C2)c1 Homo sapiens CHEMBL3868480 cell-based format
CHEMBL4113686 OBDepict F N CH 3 H H H NH O O HO IC50 = 13.9 nM 502.63 C[C@]12CC[C@@H]3c4ccc(C(=O)NCC5(C(=O)O)CCCC5)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1 Homo sapiens CHEMBL3889247 assay format
CHEMBL2172114 OBDepict HO O S N O O Br IC50 = 14.0 nM 396.26 O=C(O)c1cccc(S(=O)(=O)N2CCc3c(Br)cccc3C2)c1 Homo sapiens CHEMBL2174987 cell-based format
CHEMBL2333523 OBDepict CH 3 N S O O N O IC50 = 15.0 nM 322.43 CC1CCCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)C1 Homo sapiens CHEMBL2346173 cell-based format
CHEMBL2172113 OBDepict HO O S N O O Cl IC50 = 16.0 nM 351.81 O=C(O)c1cccc(S(=O)(=O)N2CCc3c(Cl)cccc3C2)c1 Homo sapiens CHEMBL2174987 cell-based format
CHEMBL478490 OBDepict HO H H H CH 3 O O CH 3 IC50 = 16.0 nM 354.49 CC1CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)OC1=O Homo sapiens CHEMBL962458 cell-based format
CHEMBL3103347 OBDepict Cl N N N O O IC50 = 18.0 nM 309.8 O=C(N1CCOCC1)N1CCN(c2ccc(Cl)cc2)CC1 Homo sapiens CHEMBL3108467 cell-based format
CHEMBL478491 OBDepict CH 3 O O CH 3 H H H HO IC50 = 19.0 nM 354.49 CC1CC(=O)O[C@]2(CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)C1 Homo sapiens CHEMBL962458 cell-based format
CHEMBL2333522 OBDepict O N S N O O H CH 3 IC50 = 19.0 nM 322.43 C[C@@H]1CCCCN1S(=O)(=O)c1ccc(N2CCCC2=O)cc1 Homo sapiens CHEMBL2346173 cell-based format
CHEMBL2172087 OBDepict Br N S O O O OH IC50 = 20.0 nM 396.26 O=C(O)c1cccc(S(=O)(=O)N2CCc3ccc(Br)cc3C2)c1 Homo sapiens CHEMBL2174987 cell-based format
CHEMBL2172115 OBDepict HO O S N O O I IC50 = 20.0 nM 443.26 O=C(O)c1cccc(S(=O)(=O)N2CCc3c(I)cccc3C2)c1 Homo sapiens CHEMBL2174987 cell-based format
CHEMBL4640154 OBDepict O N H NH O F F F OH IC50 = 20.0 nM 348.28 N=c1oc2c(O)cccc2cc1C(=O)Nc1ccccc1C(F)(F)F Homo sapiens CHEMBL4622627 single protein format
CHEMBL2172086 OBDepict Cl N S O O O OH IC50 = 20.0 nM 351.81 O=C(O)c1cccc(S(=O)(=O)N2CCc3ccc(Cl)cc3C2)c1 Homo sapiens CHEMBL2174992 cell-based format
CHEMBL515655 OBDepict O O CH 3 H H H HO IC50 = 20.0 nM 340.46 C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]21CCCC(=O)O1 Homo sapiens CHEMBL962458 cell-based format
CHEMBL3337721 OBDepict HO O O O O OH IC50 = 20.0 nM 418.45 O=C(O)/C=C/c1ccc(OC(=O)CCc2ccccc2)c(OCc2cccc(O)c2)c1 Homo sapiens CHEMBL3388492 single protein format
CHEMBL4642187 OBDepict H 3 C N H O HN O OH IC50 = 21.0 nM 308.34 CCc1ccccc1NC(=O)c1cc2cccc(O)c2oc1=N Homo sapiens CHEMBL4622627 single protein format
CHEMBL4109713 OBDepict OH O N O H H H CH 3 N F IC50 = 21.1 nM 488.6 C[C@]12CC[C@@H]3c4ccc(C(=O)N5CCC(C(=O)O)CC5)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1 Homo sapiens CHEMBL3889247 assay format
CHEMBL3103346 OBDepict O N N O N F F F IC50 = 22.0 nM 343.35 O=C(N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1 Homo sapiens CHEMBL3108467 cell-based format
CHEMBL2172119 OBDepict HO O S N O O + N O _ O IC50 = 22.0 nM 362.36 O=C(O)c1cccc(S(=O)(=O)N2CCc3cc([N+](=O)[O-])ccc3C2)c1 Homo sapiens CHEMBL2174992 cell-based format
CHEMBL2333525 OBDepict O N S N O O H H 3 C H CH 3 IC50 = 22.0 nM 336.46 C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(N2CCCC2=O)cc1 Homo sapiens CHEMBL2346173 cell-based format
CHEMBL4110314 OBDepict OH O HN O H H H CH 3 N N IC50 = 23.5 nM 445.56 C[C@]12CC[C@@H]3c4ccc(C(=O)NCCCC(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncnc1 Homo sapiens CHEMBL3889247 assay format
CHEMBL4642852 OBDepict O N H HN O OH F F F IC50 = 24.0 nM 348.28 N=c1oc2c(O)cccc2cc1C(=O)Nc1ccc(C(F)(F)F)cc1 Homo sapiens CHEMBL4622627 single protein format
CHEMBL2413849 OBDepict CH 3 N H N O OH H 3 C H 3 C IC50 = 24.0 nM 314.43 Cc1ccc2[nH]c(C(=O)N3CCC(CC(C)(C)O)CC3)cc2c1 Homo sapiens CHEMBL2415319 single protein format
CHEMBL2172085 OBDepict F N S O O O OH IC50 = 24.0 nM 335.36 O=C(O)c1cccc(S(=O)(=O)N2CCc3ccc(F)cc3C2)c1 Homo sapiens CHEMBL2174987 cell-based format
CHEMBL3944826 OBDepict OH O S O O S IC50 = 25.0 nM 322.41 O=C(O)c1cccc(S(=O)(=O)C2CCc3sccc3C2)c1 Homo sapiens CHEMBL3868480 cell-based format
CHEMBL4644092 OBDepict F N H O NH O HO IC50 = 25.0 nM 298.27 N=c1oc2c(O)cccc2cc1C(=O)Nc1ccc(F)cc1 Homo sapiens CHEMBL4622627 single protein format
CHEMBL4114196 OBDepict OH O N CH 3 O H H H H 3 C N N IC50 = 26.7 nM 445.56 CN(CCC(=O)O)C(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncnc3)=CC[C@@H]12 Homo sapiens CHEMBL3889247 assay format
CHEMBL1566492 OBDepict HO O S N O O IC50 = 27.0 nM 317.37 O=C(O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 Homo sapiens CHEMBL2174987 cell-based format
CHEMBL2172109 OBDepict CH 3 N S O O O HO IC50 = 27.0 nM 331.39 CC1c2ccccc2CCN1S(=O)(=O)c1cccc(C(=O)O)c1 Homo sapiens CHEMBL2174992 cell-based format
CHEMBL4648793 OBDepict CH 3 N H O NH O OH IC50 = 27.0 nM 294.31 Cc1ccc(NC(=O)c2cc3cccc(O)c3oc2=N)cc1 Homo sapiens CHEMBL4622627 single protein format
CHEMBL2172124 OBDepict HO N S O O O OH IC50 = 27.0 nM 333.37 O=C(O)c1cccc(S(=O)(=O)N2CCc3cc(O)ccc3C2)c1 Homo sapiens CHEMBL2174992 cell-based format
CHEMBL2172091 OBDepict OH O S N O O Cl IC50 = 28.0 nM 351.81 O=C(O)c1cccc(S(=O)(=O)N2CCc3cccc(Cl)c3C2)c1 Homo sapiens CHEMBL2174987 cell-based format
CHEMBL515032 OBDepict HO H H H CH 3 O O CH 3 CH 3 IC50 = 28.0 nM 368.52 CC1(C)CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)OC1=O Homo sapiens CHEMBL962458 cell-based format
CHEMBL2172112 OBDepict HO O S N O O + N O _ O IC50 = 29.0 nM 362.36 O=C(O)c1cccc(S(=O)(=O)N2CCc3c(cccc3[N+](=O)[O-])C2)c1 Homo sapiens CHEMBL2174987 cell-based format
CHEMBL2172120 OBDepict N N S O O O OH IC50 = 29.0 nM 342.38 N#Cc1ccc2c(c1)CCN(S(=O)(=O)c1cccc(C(=O)O)c1)C2 Homo sapiens CHEMBL2174992 cell-based format
CHEMBL4634960 OBDepict F N H O NH O HO IC50 = 29.0 nM 298.27 N=c1oc2c(O)cccc2cc1C(=O)Nc1cccc(F)c1 Homo sapiens CHEMBL4622627 single protein format
CHEMBL2172220 OBDepict CH 3 N S O O O OH IC50 = 29.0 nM 331.39 Cc1ccc2c(c1)CN(S(=O)(=O)c1cccc(C(=O)O)c1)CC2 Homo sapiens CHEMBL2174987 cell-based format
CHEMBL2172090 OBDepict CH 3 O N S O O O OH IC50 = 29.0 nM 347.39 COc1ccc2c(c1)CN(S(=O)(=O)c1cccc(C(=O)O)c1)CC2 Homo sapiens CHEMBL2174992 cell-based format
CHEMBL3931031 OBDepict OH O HN O H H F H H CH 3 N F IC50 = 29.1 nM 480.56 C[C@]12C[C@H](F)[C@@H]3c4ccc(C(=O)NCCCC(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1 Homo sapiens CHEMBL3889247 assay format
CHEMBL4110768 OBDepict OH O HN O H H H CH 3 N N IC50 = 29.7 nM 431.54 C[C@]12CC[C@@H]3c4ccc(C(=O)NCCC(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncnc1 Homo sapiens CHEMBL3889247 assay format
CHEMBL4641899 OBDepict CH 3 H 3 C N H O HN O OH IC50 = 30.0 nM 322.36 CC(C)c1ccccc1NC(=O)c1cc2cccc(O)c2oc1=N Homo sapiens CHEMBL4622627 single protein format
CHEMBL3899044 OBDepict OH O N H + N O _ O F F F IC50 = 30.0 nM 326.23 O=C(O)c1ccccc1Nc1cc(C(F)(F)F)ccc1[N+](=O)[O-] Homo sapiens CHEMBL3888223 assay format
CHEMBL2041555 OBDepict OH O N H + N O _ O F F F IC50 = 30.0 nM 326.23 O=C(O)c1cccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 Homo sapiens CHEMBL2046255 single protein format
CHEMBL2043307 OBDepict CH 3 O + N N H O _ O O OH IC50 = 30.0 nM 288.26 COc1ccc(Nc2ccccc2C(=O)O)c([N+](=O)[O-])c1 Homo sapiens CHEMBL2046255 single protein format
CHEMBL4435662 OBDepict CH 3 H O OH O H 3 C Ki = 31.0 nM 244.29 CC[C@@H](C(=O)O)c1ccc2cc(OC)ccc2c1 Homo sapiens CHEMBL4429005 single protein format
CHEMBL3103334 OBDepict Br N N N N O O IC50 = 31.0 nM 355.24 O=C(N1CCOCC1)N1CCN(c2ccc(Br)cn2)CC1 Homo sapiens CHEMBL3108467 cell-based format
CHEMBL2172078 OBDepict HO O H N S O O IC50 = 32.0 nM 319.38 O=C(O)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 Homo sapiens CHEMBL2174992 cell-based format
CHEMBL2413853 OBDepict CH 3 O N O N H IC50 = 33.0 nM 286.38 COCCC1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 Homo sapiens CHEMBL2415373 cell-based format
CHEMBL4646593 OBDepict CH 3 N H O NH O OH IC50 = 34.0 nM 308.34 CCc1cccc(NC(=O)c2cc3cccc(O)c3oc2=N)c1 Homo sapiens CHEMBL4622627 single protein format
CHEMBL2172224 OBDepict OH O S N O O S IC50 = 34.0 nM 323.4 O=C(O)c1cccc(S(=O)(=O)N2CCc3sccc3C2)c1 Homo sapiens CHEMBL2174987 cell-based format
CHEMBL3623737 OBDepict HO O N H S F F F F F IC50 = 35.0 nM 339.29 O=C(O)c1cccc(Nc2ccc(S(F)(F)(F)(F)F)cc2)c1 Homo sapiens CHEMBL3626240 single protein format
CHEMBL4113965 OBDepict HO O N CH 3 O H H H H 3 C H HO N F IC50 = 35.3 nM 478.56 CN(CCC(=O)O)C(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(F)c3)=C[C@@H](O)[C@@H]12 Homo sapiens CHEMBL3889247 assay format
CHEMBL3623738 OBDepict HO O N H S F F F F F IC50 = 36.0 nM 339.29 O=C(O)c1ccccc1Nc1ccc(S(F)(F)(F)(F)F)cc1 Homo sapiens CHEMBL3626240 single protein format
CHEMBL1682200 OBDepict _ O + N O N H O OH IC50 = 36.0 nM 258.23 O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])cc2)c1 Homo sapiens CHEMBL1687512 single protein format
CHEMBL4639909 OBDepict O N H NH O OH IC50 = 36.0 nM 280.28 N=c1oc2c(O)cccc2cc1C(=O)Nc1ccccc1 Homo sapiens CHEMBL4622627 single protein format
CHEMBL2172121 OBDepict Cl N S O O O OH IC50 = 39.0 nM 351.81 O=C(O)c1cccc(S(=O)(=O)N2CCc3cc(Cl)ccc3C2)c1 Homo sapiens CHEMBL2174987 cell-based format
CHEMBL2172123 OBDepict I N S O O O OH IC50 = 39.0 nM 443.26 O=C(O)c1cccc(S(=O)(=O)N2CCc3cc(I)ccc3C2)c1 Homo sapiens CHEMBL2174992 cell-based format
CHEMBL2172117 OBDepict CH 3 O N S O O O OH IC50 = 39.0 nM 347.39 COc1cccc2c1CCN(S(=O)(=O)c1cccc(C(=O)O)c1)C2 Homo sapiens CHEMBL2174987 cell-based format