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P00352 | AL1A1_HUMAN | Aldehyde dehydrogenase 1A1 (ALDH1A1)

3D structures mapped by conservation among orthologs

[ Domain: "ALDH-like" // Aldedh_2nd ]

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[ Domain: "ALDH-like" // Aldedh_1st_1 ]

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[ Domain: pdbs with more than 2 multi-domains ]

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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
CHEMBL4207222 OBDepict CH 3 O N N O N N S O O CH 3 IC50 = 5.0 nM 490.59 COc1ccc2c(-c3ccc(C4(C#N)CC4)cc3)c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc2c1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4207617 OBDepict N N N O Cl N S O O CH 3 IC50 = 7.0 nM 495.0 CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(Cl)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4209722 OBDepict N N N O O CH 3 N S O O CH 3 IC50 = 7.0 nM 490.59 COc1ccc2ncc(C(=O)N3CCN(S(C)(=O)=O)CC3)c(-c3ccc(C4(C#N)CC4)cc3)c2c1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4218688 OBDepict N N N O F N N O CH 3 H 3 C IC50 = 8.0 nM 471.54 CN(C)C(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4212891 OBDepict N N N O F F N S O O CH 3 IC50 = 8.0 nM 496.54 CS(=O)(=O)N1CCN(C(=O)c2cnc3cc(F)c(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4213604 OBDepict N N N O F F N S O O CH 3 IC50 = 9.0 nM 496.54 CS(=O)(=O)N1CCN(C(=O)c2cnc3c(F)cc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4204486 OBDepict N N N O Cl N O IC50 = 13.0 nM 484.99 N#CC1(c2ccc(-c3c(C(=O)N4CCN(C(=O)C5CC5)CC4)cnc4ccc(Cl)cc34)cc2)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4214314 OBDepict Cl N N N O O O N O IC50 = 13.0 nM 484.98 O=C(c1cnc2ccc(Cl)cc2c1N1CCC2(CC1)OCCO2)N1CCN(C(=O)C2CC2)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL1341327 OBDepict CH 3 O N N S O O O H 3 C O O IC50 = 17.0 nM 470.55 COc1ccc(S(=O)(=O)c2cnc3ccc(OC)cc3c2N2CCC3(CC2)OCCO3)cc1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4214428 OBDepict N CH 3 N S N N O N O IC50 = 17.0 nM 437.57 CC1(C#N)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccsc23)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4204849 OBDepict N S N N O N O IC50 = 17.0 nM 456.57 N#CC1(c2ccc(-c3c(C(=O)N4CCN(C(=O)C5CC5)CC4)cnc4ccsc34)cc2)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4203770 OBDepict F N N N O O O N O IC50 = 19.0 nM 468.53 O=C(c1cnc2ccc(F)cc2c1N1CCC2(CC1)OCCO2)N1CCN(C(=O)C2CC2)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4210851 OBDepict F N N N O N O IC50 = 19.0 nM 478.61 O=C(c1cnc2ccc(F)cc2c1N1CCC2(CCCCC2)CC1)N1CCN(C(=O)C2CC2)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4216402 OBDepict CH 3 O N N N O O O N O IC50 = 19.0 nM 480.57 COc1ccc2ncc(C(=O)N3CCN(C(=O)C4CC4)CC3)c(N3CCC4(CC3)OCCO4)c2c1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL120563 OBDepict CH 3 N CH 3 S S S N S CH 3 H 3 C IC50 = 20.0 nM 240.44 CN(C)C(=S)SSC(=S)N(C)C Homo sapiens CHEMBL4821208 single protein format
CHEMBL115581 OBDepict O N O IC50 = 20.0 nM 237.26 O=C1C(=O)N(Cc2ccccc2)c2ccccc21 Homo sapiens CHEMBL3130567 single protein format
CHEMBL3416562 OBDepict CH 3 O O S N N O S N IC50 = 20.0 nM 431.58 CCOC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCCC1 Homo sapiens CHEMBL4603775 single protein format
CHEMBL4210133 OBDepict N S N N O N S O O CH 3 IC50 = 20.0 nM 466.59 CS(=O)(=O)N1CCN(C(=O)c2cnc3ccsc3c2-c2ccc(C3(C#N)CC3)cc2)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4218208 OBDepict CH 3 O N N N O O O N O IC50 = 21.0 nM 480.57 COc1ccc2c(N3CCC4(CC3)OCCO4)c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc2c1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4217482 OBDepict F H 3 C N N N O O O N O IC50 = 22.0 nM 482.56 Cc1cc(F)cc2c(N3CCC4(CC3)OCCO4)c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc12 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4207953 OBDepict N N S N N O N S O O CH 3 IC50 = 22.0 nM 509.66 CS(=O)(=O)N1CCN(C(=O)c2cnc3ccsc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1 Homo sapiens CHEMBL4189992 cell-based format
CHEMBL4205051 OBDepict N N N N O F F N S O O CH 3 IC50 = 22.0 nM 539.61 CS(=O)(=O)N1CCN(C(=O)c2cnc3cc(F)c(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1 Homo sapiens CHEMBL4189992 cell-based format
CHEMBL4211363 OBDepict F F N N N O O O N O IC50 = 23.0 nM 486.52 O=C(c1cnc2c(F)cc(F)cc2c1N1CCC2(CC1)OCCO2)N1CCN(C(=O)C2CC2)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4206272 OBDepict N N N O F N S O O CH 3 Ki = 23.3 nM 478.55 CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1 Homo sapiens CHEMBL4190059 single protein format
CHEMBL4214724 OBDepict N H 3 C CH 3 N N O F N S O O CH 3 IC50 = 24.0 nM 480.57 CC(C)(C#N)c1ccc(-c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)cc1 Homo sapiens CHEMBL4189992 cell-based format
CHEMBL4217795 OBDepict N CH 3 N N N O F N N O H 3 C CH 3 IC50 = 24.0 nM 452.53 CN(C)C(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4206892 OBDepict N N N N O F N S O O CH 3 Ki = 26.1 nM 521.62 CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1 Homo sapiens CHEMBL4190059 single protein format
CHEMBL4204569 OBDepict N CH 3 N N N O F N O H 3 C CH 3 IC50 = 27.0 nM 451.55 CC(C)C(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4215797 OBDepict F N N N O N O IC50 = 28.0 nM 464.59 O=C(c1cnc2ccc(F)cc2c1N1CCC2(CCCC2)CC1)N1CCN(C(=O)C2CC2)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4213071 OBDepict CH 3 O N N N O O N O IC50 = 28.0 nM 466.58 COc1ccc2ncc(CN3CCN(C(=O)C4CC4)CC3)c(N3CCC4(CC3)OCCO4)c2c1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4208724 OBDepict N N N O F N S O O CH 3 IC50 = 28.0 nM 506.6 CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CCCC3)cc2)CC1 Homo sapiens CHEMBL4189992 cell-based format
CHEMBL4206892 OBDepict N N N N O F N S O O CH 3 IC50 = 30.0 nM 521.62 CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1 Homo sapiens CHEMBL4189992 cell-based format
CHEMBL4212671 OBDepict N N N O F N S N O O H 3 C CH 3 IC50 = 31.0 nM 507.59 CN(C)S(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1 Homo sapiens CHEMBL4189992 cell-based format
CHEMBL4213304 OBDepict N N N N O O CH 3 N S O O CH 3 IC50 = 32.0 nM 533.65 COc1ccc2ncc(C(=O)N3CCN(S(C)(=O)=O)CC3)c(N3CCC(C#N)(c4ccccc4)CC3)c2c1 Homo sapiens CHEMBL4189992 cell-based format
CHEMBL4215704 OBDepict N CH 3 H 3 C N N O F N O IC50 = 32.0 nM 470.55 CC(C)(C#N)c1ccc(-c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)cc1 Homo sapiens CHEMBL4189992 cell-based format
CHEMBL4202680 OBDepict N N F N N O F N S O O CH 3 IC50 = 32.0 nM 539.61 CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3F)CC2)CC1 Homo sapiens CHEMBL4189992 cell-based format
CHEMBL4209516 OBDepict N CH 3 N S N N O N S O O CH 3 IC50 = 32.0 nM 447.59 CC1(C#N)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccsc23)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4206606 OBDepict N N N O F N S O O CH 3 IC50 = 33.0 nM 492.58 CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CCC3)cc2)CC1 Homo sapiens CHEMBL4189992 cell-based format
CHEMBL4213542 OBDepict N CH 3 N N N O F N O IC50 = 33.0 nM 449.53 CC1(C#N)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4211021 OBDepict CH 3 O O CH 3 N N N O O O N O IC50 = 35.0 nM 510.59 COc1cc2ncc(C(=O)N3CCN(C(=O)C4CC4)CC3)c(N3CCC4(CC3)OCCO4)c2cc1OC Homo sapiens CHEMBL4189991 single protein format
CHEMBL4215984 OBDepict CH 3 N N N O O O N O IC50 = 35.0 nM 464.57 Cc1ccc2ncc(C(=O)N3CCN(C(=O)C4CC4)CC3)c(N3CCC4(CC3)OCCO4)c2c1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4215656 OBDepict F N N N O N O IC50 = 35.0 nM 464.59 O=C(c1cnc2ccc(F)cc2c1N1CCC2(CCCCC2)C1)N1CCN(C(=O)C2CC2)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4213628 OBDepict CH 2 S N O O N N N O F N S O O H 3 C IC50 = 38.0 nM 511.6 C=CS(=O)(=O)N1CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4214162 OBDepict F N N O CH 3 H 3 C CH 3 N O IC50 = 39.0 nM 459.57 CC(C)(C)c1ccc(-c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)cc1 Homo sapiens CHEMBL4189992 cell-based format
CHEMBL4213024 OBDepict N N N N O F N S N O O H 3 C CH 3 IC50 = 40.0 nM 550.66 CN(C)S(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1 Homo sapiens CHEMBL4189992 cell-based format
CHEMBL121556 OBDepict S N S S O N S O IC50 = 40.0 nM 324.52 S=C(SSC(=S)N1CCOCC1)N1CCOCC1 Homo sapiens CHEMBL4821208 single protein format
CHEMBL3128209 OBDepict H 3 C N O O IC50 = 40.0 nM 217.27 CCCCCN1C(=O)C(=O)c2ccccc21 Homo sapiens CHEMBL3130567 single protein format
CHEMBL4207514 OBDepict N N N N O F N N O H 3 C CH 3 IC50 = 40.0 nM 514.61 CN(C)C(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1 Homo sapiens CHEMBL4189992 cell-based format
CHEMBL4215649 OBDepict H 3 C H 3 C N N N N O N CH 3 CH 3 O N O IC50 = 41.0 nM 416.53 CC(C)CCn1c(CN2CCN(C(=O)C3CC3)CC2)nc2c1c(=O)n(C)c(=O)n2C Homo sapiens CHEMBL4189991 single protein format
CHEMBL4206479 OBDepict F N N N O O N O IC50 = 43.0 nM 466.56 O=C(c1cnc2ccc(F)cc2c1N1CCC2(CCCO2)CC1)N1CCN(C(=O)C2CC2)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4210664 OBDepict F N N N O H H N O IC50 = 45.0 nM 450.56 O=C(c1cnc2ccc(F)cc2c1N1C[C@H]2CCCC[C@H]2C1)N1CCN(C(=O)C2CC2)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4216465 OBDepict N N N N O O N H 3 C S O O CH 3 IC50 = 45.0 nM 533.65 COc1ccc2c(N3CCC(C#N)(c4ccccc4)CC3)c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc2c1 Homo sapiens CHEMBL4189992 cell-based format
CHEMBL4213440 OBDepict O N N N N F O H 3 C CH 3 IC50 = 46.0 nM 438.55 CC1(C)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4215957 OBDepict N N N N O F F N S O O CH 3 IC50 = 47.0 nM 539.61 CS(=O)(=O)N1CCN(C(=O)c2cnc3c(F)cc(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1 Homo sapiens CHEMBL4189992 cell-based format
CHEMBL4214148 OBDepict F N N N O O N S O O CH 3 IC50 = 47.0 nM 536.63 CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC3(CC2)Cc2ccccc2C3=O)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4211904 OBDepict N N N O F N O IC50 = 47.0 nM 468.53 N#CC1(c2ccc(-c3c(C(=O)N4CCN(C(=O)C5CC5)CC4)cnc4ccc(F)cc34)cc2)CC1 Homo sapiens CHEMBL4189992 cell-based format
CHEMBL4214533 OBDepict N N N N O Cl N S O O CH 3 IC50 = 48.0 nM 538.07 CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(Cl)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1 Homo sapiens CHEMBL4189992 cell-based format
CHEMBL121516 OBDepict S N S S N S IC50 = 50.0 nM 320.57 S=C(SSC(=S)N1CCCCC1)N1CCCCC1 Homo sapiens CHEMBL4821208 single protein format
CHEMBL4218736 OBDepict O N N O N N F F O O IC50 = 50.0 nM 486.52 O=C(c1cnc2cc(F)c(F)cc2c1N1CCC2(CC1)OCCO2)N1CCN(C(=O)C2CC2)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL1328547 OBDepict O N O IC50 = 50.0 nM 265.31 O=C1C(=O)N(CCCc2ccccc2)c2ccccc21 Homo sapiens CHEMBL3130567 single protein format
CHEMBL3416563 OBDepict CH 3 N H 3 C O IC50 = 57.0 nM 177.25 CCN(CC)c1ccc(C=O)cc1 Homo sapiens CHEMBL3419576 single protein format
CHEMBL4205142 OBDepict N CH 3 N N N O S N S O O CH 3 IC50 = 60.0 nM 447.59 CC1(C#N)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3sccc23)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL336693 OBDepict Cl N O O IC50 = 60.0 nM 271.7 O=C1C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21 Homo sapiens CHEMBL3130567 single protein format
CHEMBL4218564 OBDepict F N N N O N O S O O CH 3 IC50 = 61.0 nM 536.63 CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC3(CC2)CC(=O)c2ccccc23)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4207423 OBDepict F N N O CH 3 CH 3 H 3 C N S O O CH 3 IC50 = 62.0 nM 469.58 CC(C)(C)c1ccc(-c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)cc1 Homo sapiens CHEMBL4189992 cell-based format
CHEMBL4213848 OBDepict N N N N O F N O IC50 = 63.0 nM 511.6 N#CC1(c2ccccc2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1 Homo sapiens CHEMBL4189992 cell-based format
CHEMBL4210039 OBDepict N CH 3 N N N O S N O IC50 = 64.0 nM 437.57 CC1(C#N)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3sccc23)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4203073 OBDepict N N N N O Cl N O IC50 = 65.0 nM 528.06 N#CC1(c2ccccc2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(Cl)cc23)CC1 Homo sapiens CHEMBL4189992 cell-based format
CHEMBL4218305 OBDepict F N N N O N O IC50 = 67.0 nM 436.53 O=C(c1cnc2ccc(F)cc2c1N1CCC2(CC1)CC2)N1CCN(C(=O)C2CC2)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4209073 OBDepict O N N O N N O O IC50 = 68.0 nM 450.54 O=C(c1cnc2ccccc2c1N1CCC2(CC1)OCCO2)N1CCN(C(=O)C2CC2)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4849586 OBDepict CH 3 S N N N N O N O IC50 = 68.0 nM 405.48 CC(Sc1nc2nn(C3COC3)cc2c(=O)n1-c1ccccc1)c1ccccn1 Homo sapiens CHEMBL4811564 single protein format
CHEMBL1453099 OBDepict O N O IC50 = 70.0 nM 263.3 O=C1C(=O)N(C/C=C/c2ccccc2)c2ccccc21 Homo sapiens CHEMBL3130567 single protein format
CHEMBL3128205 OBDepict O N O IC50 = 70.0 nM 251.28 O=C1C(=O)N(CCc2ccccc2)c2ccccc21 Homo sapiens CHEMBL3130567 single protein format
CHEMBL4876602 OBDepict O N N S N N CH 3 CH 3 H IC50 = 70.0 nM 362.46 C[C@@H](Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1 Homo sapiens CHEMBL4811564 single protein format
CHEMBL4210811 OBDepict N N S N N O N O IC50 = 71.0 nM 499.64 N#CC1(c2ccccc2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccsc23)CC1 Homo sapiens CHEMBL4189992 cell-based format
CHEMBL4206272 OBDepict N N N O F N S O O CH 3 IC50 = 77.0 nM 478.55 CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1 Homo sapiens CHEMBL4189992 cell-based format
CHEMBL4213331 OBDepict F S N N N O CH 3 N IC50 = 80.0 nM 366.42 Cn1ncc2c(=O)n(-c3ccccc3)c(SCc3cccc(F)c3)nc21 Homo sapiens CHEMBL4202007 single protein format
CHEMBL4213430 OBDepict HO N N N O F N S O O CH 3 IC50 = 80.0 nM 526.63 CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(CO)(c3ccccc3)CC2)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4210115 OBDepict F S N N N O N O IC50 = 80.0 nM 408.46 O=c1c2cn(C3COC3)nc2nc(SCc2cccc(F)c2)n1-c1ccccc1 Homo sapiens CHEMBL4202007 single protein format
CHEMBL4217372 OBDepict N H 3 C N N N O F N H CH 3 S O O CH 3 IC50 = 86.0 nM 473.57 C[C@H]1CN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CCN1S(C)(=O)=O Homo sapiens CHEMBL4189991 single protein format
CHEMBL4218082 OBDepict H 3 C CH 3 N N N O F N O IC50 = 86.0 nM 466.6 CCC1(CC)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4216949 OBDepict N H 3 C N N N O N N H 3 C N S O O CH 3 IC50 = 87.0 nM 445.55 Cn1ncc2c(N3CCC(C)(C#N)CC3)c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc21 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4205368 OBDepict N N F N N O F N S O O CH 3 IC50 = 87.0 nM 539.61 CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccc(F)cc3)CC2)CC1 Homo sapiens CHEMBL4189992 cell-based format
CHEMBL4212955 OBDepict N CH 3 N N N O F O IC50 = 89.0 nM 448.54 CC1(C#N)CCN(c2c(C(=O)N3CCC(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL3128206 OBDepict Cl N O O IC50 = 90.0 nM 285.73 O=C1C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21 Homo sapiens CHEMBL3130567 single protein format
CHEMBL4861872 OBDepict CH 3 S N N N O N H 3 C O IC50 = 93.0 nM 418.52 CC(Sc1nc2nn(C3(C)COC3)cc2c(=O)n1-c1ccccc1)c1ccccc1 Homo sapiens CHEMBL4811564 single protein format
CHEMBL4216370 OBDepict N H 3 C N N N O F N S O O CH 3 IC50 = 94.0 nM 459.55 CC1(C#N)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4849624 OBDepict CH 3 S N N N N N O CH 3 N IC50 = 94.0 nM 364.43 CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cncnc1 Homo sapiens CHEMBL4811564 single protein format
CHEMBL4210671 OBDepict O N N N O F N S O O CH 3 IC50 = 94.0 nM 524.62 CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C=O)(c3ccccc3)CC2)CC1 Homo sapiens CHEMBL4189992 cell-based format
CHEMBL3416554 OBDepict H 3 C CH 3 N N N N O N CH 3 H 3 C O O NH 2 Ki = 96.0 nM 390.49 CC(C)CCn1c(CN2CCC(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O)n2C Homo sapiens CHEMBL3418008 single protein format
CHEMBL4217115 OBDepict N H 3 C CH 3 F N N O F N S O O CH 3 IC50 = 96.0 nM 498.56 CC(C)(C#N)c1ccc(-c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)c(F)c1 Homo sapiens CHEMBL4189992 cell-based format
CHEMBL4214000 OBDepict F S N N N O N CH 3 IC50 = 100.0 nM 420.51 Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(CC3CC3)cc2c1=O Homo sapiens CHEMBL4202007 single protein format
CHEMBL4859904 OBDepict CH 3 S N N N O N O IC50 = 100.0 nM 418.52 CC(Sc1nc2nn(CC3COC3)cc2c(=O)n1-c1ccccc1)c1ccccc1 Homo sapiens CHEMBL4811564 single protein format
CHEMBL4860630 OBDepict OH N H O N N H N Cl IC50 = 100.0 nM 392.85 O=C(NCCO)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 Homo sapiens CHEMBL4808954 single protein format
CHEMBL4205805 OBDepict F N N N O O CH 3 N S O O CH 3 IC50 = 106.0 nM 538.65 CC(=O)C1(c2ccccc2)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)CC1 Homo sapiens CHEMBL4189992 cell-based format
CHEMBL4847114 OBDepict CH 3 S N N N O N O IC50 = 109.0 nM 404.5 CC(Sc1nc2nn(C3COC3)cc2c(=O)n1-c1ccccc1)c1ccccc1 Homo sapiens CHEMBL4811564 single protein format
CHEMBL4205957 OBDepict F S N N N O H 3 C N F IC50 = 110.0 nM 384.41 Cn1ncc2c(=O)n(-c3ccccc3F)c(SCc3cccc(F)c3)nc21 Homo sapiens CHEMBL4202007 single protein format
CHEMBL4202477 OBDepict F N N O CH 3 CH 3 N O IC50 = 112.0 nM 435.54 CC1(C)CC=C(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1 Homo sapiens CHEMBL4189992 cell-based format
CHEMBL4203419 OBDepict F N N N O N O IC50 = 113.0 nM 450.56 O=C(c1cnc2ccc(F)cc2c1N1CC2(CCCCC2)C1)N1CCN(C(=O)C2CC2)CC1 Homo sapiens CHEMBL4189991 single protein format
CHEMBL4846203 OBDepict CH 3 S N N N N O N O IC50 = 118.0 nM 405.48 CC(Sc1nc2nn(C3COC3)cc2c(=O)n1-c1ccccc1)c1cccnc1 Homo sapiens CHEMBL4811564 single protein format