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P04035 | HMDH_HUMAN | 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMGCR)

3D structures mapped by conservation among orthologs

[ Domain: "NAD-binding domain of HMG-CoA reductase" // HMG-CoA_red_2nd ]

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[ Domain: "Substrate-binding domain of HMG-CoA reductase" // HMG-CoA_red_1st ]

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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
CHEMBL348798 OBDepict _ O O OH H HO H N CH 3 CH 3 H 3 C CH 3 F + Na IC50 = 0.002 nM 427.49 CC(C)c1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1C(C)C.[Na+] Homo sapiens CHEMBL692725 cell-based format
CHEMBL2110171 OBDepict OH OH O _ O N CH 3 H 3 C F + Na IC50 < 0.01 nM 461.51 CC(C)c1c(CCC(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1-c1ccccc1.[Na+] Homo sapiens CHEMBL692725 cell-based format
CHEMBL162642 OBDepict _ O O HO H OH H N CH 3 H 3 C F + Na IC50 = 0.014 nM 459.49 CC(C)c1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1-c1ccccc1.[Na+] Homo sapiens CHEMBL692725 cell-based format
CHEMBL159951 OBDepict _ O O HO H OH H N CH 3 H 3 C F + Na IC50 = 0.018 nM 467.56 CC(C)c1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1C1CCCCC1.[Na+] Homo sapiens CHEMBL692725 cell-based format
CHEMBL160102 OBDepict _ O O OH H HO H N CH 3 CH 3 H 3 C CH 3 F + Na IC50 = 0.05 nM 425.48 CC(C)c1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1C(C)C.[Na+] Homo sapiens CHEMBL692725 cell-based format
CHEMBL2375155 OBDepict _ O O HO H OH H N CH 3 H 3 C F + Na IC50 = 0.106 nM 465.54 CC(C)c1c(/C=C/[C@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1C1CCCCC1.[Na+] Homo sapiens CHEMBL692725 cell-based format
CHEMBL163277 OBDepict _ O O HO H OH H CH 3 N CH 3 CH 3 F + Na IC50 = 0.27 nM 399.44 Cc1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1C(C)C.[Na+] Homo sapiens CHEMBL692725 cell-based format
CHEMBL228955 OBDepict _ O O HO H HO H N CH 3 H 3 C O N F + Na IC50 = 0.3 nM 544.6 CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c1C(=O)N(c1ccccc1)CCC2.[Na+] Homo sapiens CHEMBL888891 single protein format
CHEMBL400973 OBDepict _ O O HO H HO H N CH 3 H 3 C N H O F OH + Na IC50 = 0.4 nM 596.63 CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)Nc1ccc(O)cc1.[Na+] Homo sapiens CHEMBL922900 single protein format
CHEMBL161829 OBDepict _ O O HO H OH H CH 3 N CH 3 F + Na IC50 = 0.57 nM 447.48 Cc1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(C)n1-c1ccccc1.[Na+] Homo sapiens CHEMBL692725 cell-based format
CHEMBL503 OBDepict H 3 C CH 3 H O O H H H H 3 C H H CH 3 H O O H OH Ki = 0.6 nM 404.55 CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 Homo sapiens CHEMBL991179 single protein format
CHEMBL398240 OBDepict _ O O HO H HO H N CH 3 H 3 C N H O F N + Na IC50 = 0.8 nM 595.65 CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)NCc1ccccn1.[Na+] Homo sapiens CHEMBL922900 single protein format
CHEMBL399313 OBDepict _ O O HO H HO H N CH 3 H 3 C N H O F + Na IC50 = 0.8 nM 594.66 CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)NCc1ccccc1.[Na+] Homo sapiens CHEMBL922900 single protein format
CHEMBL2375156 OBDepict _ O O HO H HO H H 3 C N F + Na IC50 = 0.83 nM 431.44 Cc1c(/C=C/[C@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1-c1ccccc1.[Na+] Homo sapiens CHEMBL692725 cell-based format
CHEMBL1496 OBDepict HO O OH H OH H N N CH 3 CH 3 N S CH 3 O O CH 3 F Ki = 0.9 nM 481.55 CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O Homo sapiens CHEMBL839925 single protein format
CHEMBL3985556 OBDepict F N N N S CH 3 CH 3 CH 3 O O CH 3 H O O H HO F F F IC50 = 1.0 nM 595.62 CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@H]1C[C@H](O)CC(Oc2c(F)cc(F)cc2F)O1 Homo sapiens CHEMBL3705652 single protein format
CHEMBL3941657 OBDepict CH 3 O O H H O O N N N CH 3 H 3 C N S CH 3 O O CH 3 F IC50 < 1.0 nM 584.67 COC1C[C@@H](OC(=O)c2cccnc2)C[C@H](/C=C/c2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)O1 Homo sapiens CHEMBL3705652 single protein format
CHEMBL3963593 OBDepict CH 3 O CH 3 O H H O N N CH 3 H 3 C N S CH 3 O O CH 3 F IC50 = 1.0 nM 597.75 CC(C)OC1C[C@@H](OCc2ccccc2)C[C@H](/C=C/c2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)O1 Homo sapiens CHEMBL3705652 single protein format
CHEMBL394937 OBDepict _ O O HO H HO H N CH 3 H 3 C N H O F + Na IC50 = 1.8 nM 580.63 CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)Nc1ccccc1.[Na+] Homo sapiens CHEMBL922900 single protein format
CHEMBL389002 OBDepict HO O HO H HO H N CH 3 H 3 C N H O F F IC50 = 1.8 nM 576.64 CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccccc1 Homo sapiens CHEMBL888891 single protein format
CHEMBL228528 OBDepict _ O O OH H OH H N H 3 C CH 3 O N F F + Na IC50 = 1.9 nM 596.61 CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c3ccccc3n(-c3cccc(F)c3)c(=O)c21.[Na+] Homo sapiens CHEMBL888891 single protein format
CHEMBL3896765 OBDepict F N N N S CH 3 CH 3 CH 3 O O CH 3 H O O H HO Cl Cl Cl IC50 = 2.0 nM 596.94 CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@H]1C[C@H](O)CC(OCC(Cl)(Cl)Cl)O1 Homo sapiens CHEMBL3705652 single protein format
CHEMBL4088701 OBDepict H 3 C CH 3 H O O H H H H 3 C H H CH 3 H O O H OH IC50 = 2.2 nM 404.55 CC[C@@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 Homo sapiens CHEMBL4037104 single protein format
CHEMBL400560 OBDepict _ O O OH H OH H N CH 3 H 3 C N H O F N N H CH 3 + Na IC50 = 2.6 nM 598.65 Cc1cc(CNC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])n2C(C)C)n[nH]1.[Na+] Homo sapiens CHEMBL922900 single protein format
CHEMBL1064 OBDepict H 3 C CH 3 CH 3 O O H H H H 3 C H H CH 3 H O O H OH Ki = 2.6 nM 418.57 CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 Homo sapiens CHEMBL839925 single protein format
CHEMBL438694 OBDepict _ O O OH H HO H N H 3 C CH 3 O NH 2 F + Na IC50 = 3.0 nM 504.53 CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(N)=O.[Na+] Homo sapiens CHEMBL922900 single protein format
CHEMBL391002 OBDepict HO O HO H HO H N CH 3 H 3 C N O CH 3 F IC50 = 3.0 nM 586.7 CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)N(C)Cc1ccccc1 Homo sapiens CHEMBL888891 single protein format
CHEMBL3677708 OBDepict CH 2 O O H H O N N CH 3 CH 3 N S H 3 C O O H 3 C F IC50 = 3.0 nM 595.74 C=CCOC1C[C@H](OCc2ccccc2)C[C@@H](/C=C/c2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)O1 Homo sapiens CHEMBL3705652 single protein format
CHEMBL39312 OBDepict OH O OH H HO H Cl O Cl Ki = 3.0 nM 413.3 O=C(O)C[C@H](O)C[C@H](O)CCc1c(Cl)cc(Cl)cc1OCc1ccccc1 Homo sapiens CHEMBL692735 single protein format
CHEMBL249273 OBDepict _ O O OH H OH H N CH 3 H 3 C N H O F N N H H 3 C + Na IC50 = 3.4 nM 598.65 Cc1cnc(CNC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])n2C(C)C)[nH]1.[Na+] Homo sapiens CHEMBL922900 single protein format
CHEMBL387514 OBDepict _ O O HO H HO H N CH 3 H 3 C O N F + Na IC50 = 3.5 nM 558.63 CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c1C(=O)N(Cc1ccccc1)CCC2.[Na+] Homo sapiens CHEMBL888891 single protein format
CHEMBL250707 OBDepict _ O O HO H HO H N CH 3 H 3 C N H O F + Na IC50 = 3.8 nM 544.6 CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)NC1CC1.[Na+] Homo sapiens CHEMBL922900 single protein format
CHEMBL2368190 OBDepict O O H H HO N N H 3 C CH 3 CH 3 CH 3 F IC50 = 4.8 nM 398.48 CC(C)c1nc(-c2ccc(F)cc2)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(C(C)C)n1 Homo sapiens CHEMBL692726 cell-based format
CHEMBL2368199 OBDepict O O H OH H N CH 3 CH 3 F IC50 = 5.0 nM 431.51 CC(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1 Homo sapiens CHEMBL692726 cell-based format
CHEMBL2368188 OBDepict O O H H HO N N H 3 C CH 3 F IC50 = 5.0 nM 432.5 CC(C)c1nc(-c2ccccc2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1 Homo sapiens CHEMBL692726 cell-based format
CHEMBL159103 OBDepict _ O O HO H OH H CH 3 N CH 3 F + Na IC50 = 5.0 nM 445.47 Cc1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(C)n1-c1ccccc1.[Na+] Homo sapiens CHEMBL692725 cell-based format
CHEMBL1496 OBDepict HO O OH H OH H N N CH 3 CH 3 N S CH 3 O O CH 3 F IC50 = 5.4 nM 481.55 CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O Homo sapiens CHEMBL832812 single protein format
CHEMBL1161663 OBDepict OH O HO H HO H N N H 3 C CH 3 F F IC50 = 5.7 nM 456.49 CC(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@H](O)C[C@@H](O)CC(=O)O Homo sapiens CHEMBL832902 single protein format
CHEMBL345375 OBDepict _ O O HO H OH H CH 3 N CH 3 CH 3 F + Na IC50 = 6.0 nM 397.42 Cc1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1C(C)C.[Na+] Homo sapiens CHEMBL692725 cell-based format
CHEMBL1487 OBDepict HO O HO H HO H N CH 3 H 3 C N H O F IC50 = 6.0 nM 558.65 CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O Homo sapiens CHEMBL832902 single protein format
CHEMBL1161659 OBDepict OH O HO H HO H N N H 3 C CH 3 F F IC50 = 6.15 nM 456.49 CC(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@H](O)C[C@H](O)CC(=O)O Homo sapiens CHEMBL832902 single protein format
CHEMBL1487 OBDepict HO O HO H HO H N CH 3 H 3 C N H O F Ki = 6.2 nM 558.65 CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O Homo sapiens CHEMBL4322147 single protein format
CHEMBL1161653 OBDepict H 3 C F N CH 3 N CH 3 H 3 C HO H F HO H O HO IC50 = 7.0 nM 512.6 CCc1cc(-c2c(-c3ccc(F)cc3)nc(C(C)C)n2/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)cc(CC)c1F Homo sapiens CHEMBL832902 single protein format
CHEMBL1161643 OBDepict HO O HO H OH H N H 3 C N F F IC50 < 7.0 nM 428.44 Cc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O Homo sapiens CHEMBL832902 single protein format
CHEMBL2367478 OBDepict _ O O HO H HO H N N H 3 C CH 3 F + Na IC50 = 7.0 nM 460.48 CC(C)c1nn(-c2ccccc2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+] Homo sapiens CHEMBL692133 microsome format
CHEMBL2367472 OBDepict _ O O OH H OH H N N CH 3 H 3 C N N F + Na IC50 = 7.0 nM 462.46 CC(C)c1nn(-c2cnccn2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+] Homo sapiens CHEMBL692133 microsome format
CHEMBL1161651 OBDepict OH O HO H HO H N H 3 C CH 3 Cl F IC50 = 7.15 nM 471.96 CC(C)c1cc(-c2ccc(F)cc2)c(-c2cccc(Cl)c2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O Homo sapiens CHEMBL832902 single protein format
CHEMBL1161655 OBDepict OH O HO H HO H N H 3 C CH 3 Br F IC50 = 7.16 nM 516.41 CC(C)c1cc(-c2ccc(F)cc2)c(-c2cccc(Br)c2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O Homo sapiens CHEMBL832902 single protein format
CHEMBL1161640 OBDepict OH O OH H OH H N N CH 3 H 3 C H 3 C CH 3 F IC50 = 7.25 nM 466.55 Cc1cc(C)cc(-c2c(-c3ccc(F)cc3)nc(C(C)C)n2/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1 Homo sapiens CHEMBL832902 single protein format
CHEMBL2368202 OBDepict O O H OH H N CH 3 CH 3 F F IC50 = 7.5 nM 449.5 CC(C)c1nc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1 Homo sapiens CHEMBL692726 cell-based format
CHEMBL1161650 OBDepict OH O HO H HO H N N CH 3 H 3 C CH 3 CH 3 F F IC50 = 7.52 nM 484.54 Cc1cc(-c2c(-c3ccc(F)cc3)nc(C(C)C)n2/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)cc(C)c1F Homo sapiens CHEMBL832902 single protein format
CHEMBL3349827 OBDepict H 3 C H 3 C H 3 C O O H H H OH H 3 C H H CH 3 H H 3 C H O O H OH IC50 = 7.6 nM 462.63 CCC(C)(C)C(=O)O[C@@H]1C2C(=C[C@H](C)[C@H]1[C@H](C)O)C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1 Homo sapiens CHEMBL687156 single protein format
CHEMBL1161646 OBDepict OH O HO H HO H N H 3 C CH 3 F IC50 = 7.6 nM 437.51 CC(C)c1cc(-c2ccc(F)cc2)c(-c2ccccc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O Homo sapiens CHEMBL832902 single protein format
CHEMBL1161664 OBDepict OH O HO H HO H N N H 3 C CH 3 Cl Cl F IC50 = 7.66 nM 507.39 CC(C)c1nc(-c2ccc(F)cc2)c(-c2cc(Cl)cc(Cl)c2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O Homo sapiens CHEMBL832902 single protein format
CHEMBL1161639 OBDepict OH O HO H HO H N N F F F F F IC50 = 7.89 nM 482.4 O=C(O)C[C@H](O)C[C@H](O)/C=C/n1c(C(F)(F)F)nc(-c2ccc(F)cc2)c1-c1ccc(F)cc1 Homo sapiens CHEMBL832902 single protein format
CHEMBL1161652 OBDepict OH O HO H HO H N N N H 3 C CH 3 F F IC50 = 8.04 nM 457.48 CN(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O Homo sapiens CHEMBL832902 single protein format
CHEMBL1161660 OBDepict OH O HO H HO H N N H 3 C CH 3 Cl F IC50 = 8.1 nM 472.94 CC(C)c1nc(-c2ccc(F)cc2)c(-c2cccc(Cl)c2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O Homo sapiens CHEMBL832902 single protein format
CHEMBL1161648 OBDepict HO O OH H OH H N N H 3 C H 3 C CH 3 F F IC50 = 8.15 nM 470.52 CC(C)(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O Homo sapiens CHEMBL832902 single protein format
CHEMBL1161661 OBDepict OH O OH H HO H N H 3 C CH 3 F N IC50 = 8.3 nM 438.5 CC(C)c1cc(-c2ccncc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O Homo sapiens CHEMBL832902 single protein format
CHEMBL1161645 OBDepict HO O OH H OH H N N H 3 C CH 3 CH 3 F F IC50 = 8.4 nM 470.52 Cc1cc(F)ccc1-c1c(-c2ccc(F)cc2)nc(C(C)C)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O Homo sapiens CHEMBL832902 single protein format
CHEMBL1161647 OBDepict H 3 C NH N N CH 3 H 3 C F OH H OH H O OH IC50 = 8.52 nM 467.54 CNc1cccc(-c2nc(C(C)C)n(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c2-c2ccc(F)cc2)c1 Homo sapiens CHEMBL832902 single protein format
CHEMBL1161665 OBDepict OH O OH H HO H N H 3 C CH 3 N F IC50 = 8.7 nM 438.5 CC(C)c1cc(-c2ccccn2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O Homo sapiens CHEMBL832902 single protein format
CHEMBL1161649 OBDepict OH O OH H HO H N H 3 C CH 3 F IC50 = 8.7 nM 437.51 CC(C)c1cc(-c2ccccc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O Homo sapiens CHEMBL832902 single protein format
CHEMBL1161654 OBDepict HO O OH H OH H N CH 3 H 3 C F Cl IC50 = 8.7 nM 471.96 CC(C)c1cc(-c2cccc(Cl)c2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O Homo sapiens CHEMBL832902 single protein format
CHEMBL1161641 OBDepict OH O OH H HO H N N CH 3 CH 3 F S O O CH 3 IC50 = 8.7 nM 516.59 CC(C)c1nc(-c2cccc(S(C)(=O)=O)c2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O Homo sapiens CHEMBL832902 single protein format
CHEMBL1161657 OBDepict OH O HO H HO H N N CH 3 H 3 C F CH 3 H 3 C Cl IC50 = 8.7 nM 501.0 Cc1cc(-c2nc(C(C)C)n(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c2-c2ccc(F)cc2)cc(C)c1Cl Homo sapiens CHEMBL832902 single protein format
CHEMBL1161644 OBDepict OH O HO H HO H N H 3 C CH 3 F F IC50 = 8.7 nM 455.5 CC(C)c1cc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O Homo sapiens CHEMBL832902 single protein format
CHEMBL399771 OBDepict CH 3 HN O N CH 3 H 3 C OH H F OH H O _ O + Na IC50 = 8.8 nM 518.56 CNC(=O)c1c(-c2ccccc2)c(-c2ccc(F)cc2)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])n1C(C)C.[Na+] Homo sapiens CHEMBL922900 single protein format
CHEMBL333760 OBDepict OH O HO H HO H N N H 3 C CH 3 F F IC50 = 9.0 nM 456.49 CC(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O Homo sapiens CHEMBL832902 single protein format
CHEMBL1161662 OBDepict OH O OH H HO H N N H 3 C CH 3 N F IC50 = 9.0 nM 439.49 CC(C)c1nc(-c2cccnc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O Homo sapiens CHEMBL832902 single protein format
CHEMBL1161656 OBDepict OH O HO H HO H N N H 3 C CH 3 F F IC50 = 9.0 nM 456.49 CC(C)c1c(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O Homo sapiens CHEMBL832902 single protein format
CHEMBL1161658 OBDepict HO O OH H OH H N CH 3 H 3 C F Br IC50 = 9.3 nM 516.41 CC(C)c1cc(-c2cccc(Br)c2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O Homo sapiens CHEMBL832902 single protein format
CHEMBL2368191 OBDepict O O H OH H N CH 3 CH 3 F IC50 = 9.5 nM 437.56 CC(C)c1nc(C2CCCCC2)cc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1 Homo sapiens CHEMBL692726 cell-based format
CHEMBL1161642 OBDepict OH O HO H HO H N H 3 C CH 3 Br F F IC50 = 9.52 nM 534.4 CC(C)c1c(Br)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O Homo sapiens CHEMBL832902 single protein format
CHEMBL228667 OBDepict _ O O HO H HO H N CH 3 H 3 C O N F + Na IC50 = 9.6 nM 592.64 CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c1C(=O)N(c1ccccc1)Cc1ccccc1-2.[Na+] Homo sapiens CHEMBL888891 single protein format
CHEMBL1477 OBDepict CH 3 O N H 3 C CH 3 CH 3 H 3 C F HO H HO H O HO IC50 = 10.0 nM 459.56 COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1 Homo sapiens CHEMBL832902 single protein format
CHEMBL2368200 OBDepict O O H OH H N CH 3 CH 3 F IC50 = 10.0 nM 431.51 CC(C)c1cc(-c2ccccc2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1 Homo sapiens CHEMBL692726 cell-based format
CHEMBL3971439 OBDepict CH 3 O O H H OH N N CH 3 CH 3 N S H 3 C O O H 3 C F IC50 = 10.0 nM 507.63 CCCOC1C[C@@H](O)C[C@H](/C=C/c2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)O1 Homo sapiens CHEMBL3705652 single protein format
CHEMBL3349828 OBDepict HO H H CH 3 H O O H H 3 C H 3 C CH 3 H H 3 C H O O H OH IC50 = 10.8 nM 448.6 CCC(C)(C)C(=O)O[C@@H]1C2C(=C[C@H](C)[C@H]1CO)C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1 Homo sapiens CHEMBL687156 single protein format
CHEMBL1064 OBDepict H 3 C CH 3 CH 3 O O H H H H 3 C H H CH 3 H O O H OH IC50 = 11.2 nM 418.57 CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 Homo sapiens CHEMBL832812 single protein format
CHEMBL228954 OBDepict _ O O HO H OH H N CH 3 H 3 C O N H F + Na IC50 = 11.7 nM 502.52 CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c3ccccc3[nH]c(=O)c21.[Na+] Homo sapiens CHEMBL888891 single protein format
CHEMBL249884 OBDepict H 3 C HN O N CH 3 H 3 C OH H F OH H O _ O + Na IC50 = 12.0 nM 532.59 CCNC(=O)c1c(-c2ccccc2)c(-c2ccc(F)cc2)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])n1C(C)C.[Na+] Homo sapiens CHEMBL922900 single protein format
CHEMBL3349544 OBDepict CH 3 H 3 C H 3 C O O H H CH 3 H H H 3 C H O O H HO IC50 = 12.1 nM 418.57 CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C21 Homo sapiens CHEMBL687156 single protein format
CHEMBL2347008 OBDepict HO NH O HO H HO H N CH 3 H 3 C N H O F IC50 = 12.3 nM 573.67 CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NO Homo sapiens CHEMBL2351479 single protein format
CHEMBL399360 OBDepict _ O O HO H HO H N CH 3 H 3 C N H O F F + Na IC50 = 12.4 nM 598.62 CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccccc1.[Na+] Homo sapiens CHEMBL922900 single protein format
CHEMBL2347007 OBDepict HO NH O HO H HO H H H H 3 C H H O H CH 3 O CH 3 CH 3 H 3 C IC50 = 13.1 nM 451.6 CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)NO)[C@H]21 Homo sapiens CHEMBL2351479 single protein format
CHEMBL3349824 OBDepict H 3 C H 3 C H 3 C O O H H OH H H CH 3 H H 3 C H O O H OH IC50 = 13.3 nM 434.57 CCC(C)(C)C(=O)O[C@@H]1C2C(=C[C@H](C)[C@@H]1O)C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1 Homo sapiens CHEMBL687156 single protein format
CHEMBL389441 OBDepict _ O O OH H OH H N H 3 C CH 3 O N F + Na IC50 = 13.9 nM 592.64 CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c3ccccc3n(Cc3ccccc3)c(=O)c21.[Na+] Homo sapiens CHEMBL888891 single protein format
CHEMBL250500 OBDepict H 3 C NH CH 3 O N H 3 C CH 3 HO H F HO H O _ O + Na IC50 = 15.0 nM 546.62 CC(C)NC(=O)c1c(-c2ccccc2)c(-c2ccc(F)cc2)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])n1C(C)C.[Na+] Homo sapiens CHEMBL922900 single protein format
CHEMBL39102 OBDepict HO O OH H P O OH Cl O Cl Ki = 16.0 nM 447.25 O=C(O)C[C@H](O)CP(=O)(O)CCc1c(Cl)cc(Cl)cc1OCc1ccccc1 Homo sapiens CHEMBL692735 single protein format
CHEMBL389217 OBDepict _ O O OH H OH H N H 3 C CH 3 O N F F + Na IC50 = 16.4 nM 596.61 CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c3ccccc3n(-c3ccc(F)cc3)c(=O)c21.[Na+] Homo sapiens CHEMBL888891 single protein format
CHEMBL438662 OBDepict _ O O OH H OH H N H 3 C CH 3 O N F + Na IC50 = 16.7 nM 578.62 CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c3ccccc3n(-c3ccccc3)c(=O)c21.[Na+] Homo sapiens CHEMBL888891 single protein format
CHEMBL3970138 OBDepict HO NH O HO H HO H H H H 3 C H O O H CH 3 CH 3 CH 3 IC50 = 16.8 nM 437.58 CCC(C)C(=O)OC1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)NO)[C@H]21 Homo sapiens CHEMBL3888526 cell-based format
CHEMBL2347006 OBDepict HO NH O HO H HO H H H H 3 C H H O H CH 3 O CH 3 H H 3 C IC50 = 16.8 nM 437.58 CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)NO)[C@H]21 Homo sapiens CHEMBL2351479 single protein format
CHEMBL2367470 OBDepict _ O O OH H HO H N N F F F N F + Na IC50 = 17.0 nM 487.39 O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C(F)(F)F)nn(-c2ccccn2)c1-c1ccc(F)cc1.[Na+] Homo sapiens CHEMBL692133 microsome format
CHEMBL333443 OBDepict CH 3 H 3 C H O O H H CH 3 H H H 3 C H O O H HO IC50 = 18.0 nM 404.55 CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C21 Homo sapiens CHEMBL687156 single protein format
CHEMBL2368185 OBDepict O O H H HO N N H 3 C CH 3 F F IC50 = 18.0 nM 450.49 CC(C)c1nc(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1 Homo sapiens CHEMBL692726 cell-based format
CHEMBL3349825 OBDepict CH 3 H 3 C H 3 C O O H H H H CH 3 HO H H H 3 C H O O H OH IC50 = 19.7 nM 524.7 CCC(C)(C)C(=O)O[C@@H]1C2C(=C[C@H](C)[C@H]1[C@@H](O)c1ccccc1)C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1 Homo sapiens CHEMBL687156 single protein format
CHEMBL303515 OBDepict H 3 C H 3 C H O O H H H CH 3 H H H 3 C OH OH H O _ O + Na IC50 = 20.0 nM 444.54 CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CCC(O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+] Homo sapiens CHEMBL692133 microsome format
CHEMBL250090 OBDepict _ O O OH H OH H N H 3 C CH 3 N O H 3 C H 3 C F + Na IC50 = 20.0 nM 532.59 CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)N(C)C.[Na+] Homo sapiens CHEMBL922900 single protein format