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P37268 | FDFT_HUMAN | Squalene synthase (FDFT1)

3D structures mapped by conservation among orthologs

[ Domain: "Terpenoid synthases" // SQS_PSY ]

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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
CHEMBL1684849 OBDepict H 3 C O O N O N O CH 3 H 3 C CH 3 OH Cl F IC50 = 0.45 nM 561.09 CCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2F)CC1 Homo sapiens CHEMBL1687386 single protein format
CHEMBL61985 OBDepict O N H H H 3 C H O OH H O OH F Cl Cl IC50 = 0.52 nM 546.42 C[C@H](NC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)c(F)c1 Homo sapiens CHEMBL809147 cell-based format
CHEMBL2115091 OBDepict O N H H H 3 C H O OH H O OH F Cl Cl IC50 = 0.73 nM 546.42 C[C@H](NC(=O)C[C@H](CC(=O)O)C(=O)O)[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)c(F)c1 Homo sapiens CHEMBL808215 single protein format
CHEMBL1684826 OBDepict H 3 C O O N O N O CH 3 H 3 C CH 3 OH Cl Cl IC50 = 0.85 nM 577.55 CCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2Cl)CC1 Homo sapiens CHEMBL1687386 single protein format
CHEMBL460895 OBDepict _ O P O _ O P O _ O _ O + K + K + K + K IC50 = 1.0 nM 522.64 O=P([O-])([O-])C(CCCc1ccc(-c2ccccc2)cc1)P(=O)([O-])[O-].[K+].[K+].[K+].[K+] Homo sapiens CHEMBL941165 cell-based format
CHEMBL1684996 OBDepict H 3 C O O N O N O CH 3 H 3 C CH 3 OH Cl O H 3 C IC50 = 1.1 nM 573.13 CCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2OC)CC1 Homo sapiens CHEMBL1687386 single protein format
CHEMBL61935 OBDepict O N H H CH 3 H O HO H O HO Cl Cl IC50 = 1.2 nM 528.43 C[C@H](NC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)cc1 Homo sapiens CHEMBL808215 single protein format
CHEMBL1684829 OBDepict CH 3 HN O N O N O CH 3 H 3 C CH 3 OH Cl Cl IC50 = 1.3 nM 562.54 CNC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2Cl)CC1 Homo sapiens CHEMBL1687386 single protein format
CHEMBL1685025 OBDepict H 3 C O OH N Cl O H 3 C H 3 C CH 3 N O O OH IC50 = 1.3 nM 545.08 COc1ccccc1C(O)c1cc(Cl)ccc1N(CC(C)(C)C)C(=O)CCC(=O)N1CCCC(C(=O)O)C1 Homo sapiens CHEMBL1687386 single protein format
CHEMBL258717 OBDepict H 3 C O H N H HO N OH N IC50 = 1.5 nM 433.55 CO[C@H]1CN(c2ccc(C#C[C@@]3(O)CN4CCC3CC4)c(Cc3ccccc3)n2)C[C@H]1O Homo sapiens CHEMBL952868 single protein format
CHEMBL1685014 OBDepict H 3 C O OH N Cl O CH 3 CH 3 H 3 C N O O HO IC50 = 1.7 nM 545.08 COc1ccccc1C(O)c1cc(Cl)ccc1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC(C(=O)O)CC1 Homo sapiens CHEMBL1687386 single protein format
CHEMBL1685028 OBDepict CH 3 O O CH 3 OH N Cl O CH 3 CH 3 H 3 C N O O HO IC50 = 2.0 nM 575.1 COc1cccc(C(O)c2cc(Cl)ccc2N(CC(C)(C)C)C(=O)CCC(=O)N2CCCC(C(=O)O)C2)c1OC Homo sapiens CHEMBL1687386 single protein format
CHEMBL1684994 OBDepict CH 3 O O N O N O CH 3 CH 3 H 3 C OH Cl Cl F IC50 = 2.0 nM 595.54 CCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccc(F)cc2Cl)CC1 Homo sapiens CHEMBL1687386 single protein format
CHEMBL490300 OBDepict _ O P O _ O S O O _ O O O + K + K + K IC50 = 2.0 nM 540.65 O=P([O-])([O-])C(CCCc1cccc(Oc2ccc3occc3c2)c1)S(=O)(=O)[O-].[K+].[K+].[K+] Homo sapiens CHEMBL941165 cell-based format
CHEMBL1684837 OBDepict H 3 C O N O N O N O CH 3 H 3 C CH 3 OH Cl Cl IC50 = 2.3 nM 578.54 CCOC(=O)N1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2Cl)CC1 Homo sapiens CHEMBL1687386 single protein format
CHEMBL1684831 OBDepict H 3 C NH O N O N O CH 3 H 3 C CH 3 OH Cl Cl IC50 = 2.4 nM 576.57 CCNC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2Cl)CC1 Homo sapiens CHEMBL1687386 single protein format
CHEMBL143820 OBDepict O N H H 3 C H CH 3 H H O OH Cl Cl IC50 = 2.5 nM 498.45 C[C@H](NC(=O)C[C@@H](C)CC(=O)O)[C@H](/C=C/c1ccc2ccccc2c1)Cc1ccc(Cl)c(Cl)c1 Homo sapiens CHEMBL809147 cell-based format
CHEMBL1685005 OBDepict CH 3 O O N O N O CH 3 CH 3 CH 3 OH Cl O H 3 C IC50 = 2.6 nM 573.13 CCOC(=O)C1CCCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2OC)C1 Homo sapiens CHEMBL1687386 single protein format
CHEMBL1685017 OBDepict CH 3 O O CH 3 OH N Cl O CH 3 CH 3 H 3 C N O O HO IC50 = 2.8 nM 575.1 COc1cccc(C(O)c2cc(Cl)ccc2N(CC(C)(C)C)C(=O)CCC(=O)N2CCC(C(=O)O)CC2)c1OC Homo sapiens CHEMBL1687386 single protein format
CHEMBL460896 OBDepict F F F P P O _ O _ O O _ O _ O + K + K + K + K IC50 = 3.0 nM 590.63 O=P([O-])([O-])C(CCCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)P(=O)([O-])[O-].[K+].[K+].[K+].[K+] Homo sapiens CHEMBL941165 cell-based format
CHEMBL160318 OBDepict _ O P O _ O S O O _ O O + K + K + K IC50 = 3.0 nM 590.76 O=P([O-])([O-])C(CCCc1cccc(Oc2ccccc2Cc2ccccc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+] Homo sapiens CHEMBL941165 cell-based format
CHEMBL59729 OBDepict O N H H CH 3 H O HO H O HO Cl IC50 = 3.2 nM 493.99 C[C@H](NC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](Cc1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1 Homo sapiens CHEMBL808215 single protein format
CHEMBL1684832 OBDepict H 3 C NH CH 3 O N O N O CH 3 H 3 C CH 3 OH Cl Cl IC50 = 3.7 nM 590.59 CC(C)NC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2Cl)CC1 Homo sapiens CHEMBL1687386 single protein format
CHEMBL356514 OBDepict O N H H 3 C H H 3 C H H O OH F Cl Cl IC50 = 3.9 nM 516.44 C[C@H](NC(=O)C[C@@H](C)CC(=O)O)[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)c(F)c1 Homo sapiens CHEMBL809147 cell-based format
CHEMBL490890 OBDepict F O F S P O O _ O O _ O _ O + K + K + K IC50 = 4.0 nM 536.61 O=P([O-])([O-])C(CCCc1cc(Oc2ccc(F)cc2)ccc1F)S(=O)(=O)[O-].[K+].[K+].[K+] Homo sapiens CHEMBL941165 cell-based format
CHEMBL515716 OBDepict F O S P O O _ O O _ O _ O + K + K + K IC50 = 5.0 nM 518.62 O=P([O-])([O-])C(CCCc1cccc(Oc2ccccc2F)c1)S(=O)(=O)[O-].[K+].[K+].[K+] Homo sapiens CHEMBL941165 cell-based format
CHEMBL258503 OBDepict CH 3 O O N OH N IC50 = 6.0 nM 406.53 COCCCOc1ccc(C#C[C@@]2(O)CN3CCC2CC3)c(Cc2ccccc2)n1 Homo sapiens CHEMBL952868 single protein format
CHEMBL1685029 OBDepict OH O N O N O CH 3 CH 3 CH 3 OH Cl O O IC50 = 6.8 nM 573.09 CC(C)(C)CN(C(=O)CCC(=O)N1CCCC(C(=O)O)C1)c1ccc(Cl)cc1C(O)c1cccc2c1OCCO2 Homo sapiens CHEMBL1687386 single protein format
CHEMBL1685018 OBDepict HO O N O N O CH 3 H 3 C CH 3 OH Cl O O IC50 = 7.0 nM 573.09 CC(C)(C)CN(C(=O)CCC(=O)N1CCC(C(=O)O)CC1)c1ccc(Cl)cc1C(O)c1cccc2c1OCCO2 Homo sapiens CHEMBL1687386 single protein format
CHEMBL1684993 OBDepict H 3 C O O N O N O CH 3 H 3 C CH 3 OH Cl Cl F IC50 = 7.2 nM 595.54 CCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2cccc(F)c2Cl)CC1 Homo sapiens CHEMBL1687386 single protein format
CHEMBL1684841 OBDepict H 3 C O O N N O N O CH 3 CH 3 CH 3 OH Cl Cl IC50 = 7.9 nM 592.56 CCOC(=O)CN1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2Cl)CC1 Homo sapiens CHEMBL1687386 single protein format
CHEMBL473343 OBDepict F O S P O O _ O O _ O _ O + K + K + K IC50 = 8.0 nM 518.62 O=P([O-])([O-])C(CCCc1cccc(Oc2cccc(F)c2)c1)S(=O)(=O)[O-].[K+].[K+].[K+] Homo sapiens CHEMBL941165 cell-based format
CHEMBL1685022 OBDepict OH O N O N O CH 3 CH 3 CH 3 OH Cl Cl F IC50 = 8.4 nM 567.49 CC(C)(C)CN(C(=O)CCC(=O)N1CCCC(C(=O)O)C1)c1ccc(Cl)cc1C(O)c1cccc(F)c1Cl Homo sapiens CHEMBL1687386 single protein format
CHEMBL489113 OBDepict Cl Cl O S P O O _ O O _ O _ O + K + K + K IC50 = 14.0 nM 569.52 O=P([O-])([O-])C(CCCc1cccc(Oc2ccc(Cl)c(Cl)c2)c1)S(=O)(=O)[O-].[K+].[K+].[K+] Homo sapiens CHEMBL941165 cell-based format
CHEMBL142877 OBDepict H 3 C O O CH 3 H O H N O Cl NH O CH 3 CH 3 HO O OH IC50 = 15.0 nM 549.02 COc1cccc([C@H]2O[C@H](CC(=O)NCCC(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC Homo sapiens CHEMBL844994 assay format
CHEMBL422638 OBDepict H 3 C O O CH 3 H O H N O Cl NH O CH 3 CH 3 HO O OH IC50 = 15.0 nM 534.99 COc1cccc([C@H]2O[C@H](CC(=O)NCC(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC Homo sapiens CHEMBL844994 assay format
CHEMBL292530 OBDepict O N H H H 3 C H O OH H O OH F Cl Cl IC50 = 16.0 nM 546.42 C[C@@H](NC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)c(F)c1 Homo sapiens CHEMBL808215 single protein format
CHEMBL1685011 OBDepict OH O N O N O H 3 C H 3 C CH 3 HO Cl Cl F IC50 = 17.0 nM 567.49 CC(C)(C)CN(C(=O)CCC(=O)N1CCC(C(=O)O)CC1)c1ccc(Cl)cc1C(O)c1cccc(F)c1Cl Homo sapiens CHEMBL1687386 single protein format
CHEMBL461778 OBDepict F O S P O O _ O O _ O _ O + K + K + K IC50 = 17.0 nM 518.62 O=P([O-])([O-])C(CCCc1cccc(Oc2ccc(F)cc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+] Homo sapiens CHEMBL941165 cell-based format
CHEMBL2111970 OBDepict CH 3 O O H 3 C H O H N O Cl HN O H 3 C H 3 C OH H 3 C H O OH IC50 = 18.0 nM 549.02 COc1cccc([C@H]2O[C@H](CC(=O)N[C@H](C)C(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC Homo sapiens CHEMBL844994 assay format
CHEMBL344212 OBDepict H 3 C O O CH 3 H O H N O Cl N O CH 3 CH 3 HO O OH IC50 = 18.0 nM 589.09 COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(C(=O)O)CC3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC Homo sapiens CHEMBL844994 assay format
CHEMBL140158 OBDepict CH 3 O O H 3 C H O H N O Cl N O H 3 C H 3 C H 3 C OH O HO IC50 = 18.0 nM 549.02 COc1cccc([C@H]2O[C@H](CC(=O)N(C)CC(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC Homo sapiens CHEMBL844994 assay format
CHEMBL78510 OBDepict CH 3 CH 3 H 3 C CH 3 P P O _ O _ O O _ O _ O + K + K + K + K IC50 = 18.0 nM 532.72 CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(P(=O)([O-])[O-])P(=O)([O-])[O-].[K+].[K+].[K+].[K+] Homo sapiens CHEMBL809116 single protein format
CHEMBL59440 OBDepict O N H H H 3 C H O OH H O OH F Cl Cl IC50 = 19.0 nM 546.42 C[C@@H](NC(=O)C[C@H](CC(=O)O)C(=O)O)[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)c(F)c1 Homo sapiens CHEMBL808215 single protein format
CHEMBL473741 OBDepict Cl O S P O O _ O O _ O _ O + K + K + K IC50 = 20.0 nM 535.08 O=P([O-])([O-])C(CCCc1cccc(Oc2ccc(Cl)cc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+] Homo sapiens CHEMBL941165 cell-based format
CHEMBL1684835 OBDepict OH O N O N O CH 3 CH 3 H 3 C OH H Cl Cl IC50 = 20.0 nM 549.5 CC(C)(C)CN(C(=O)CCC(=O)N1CCCC(C(=O)O)C1)c1ccc(Cl)cc1[C@H](O)c1ccccc1Cl Homo sapiens CHEMBL1687386 single protein format
CHEMBL490690 OBDepict Cl O Cl S P O O _ O O _ O _ O + K + K + K IC50 = 20.0 nM 569.52 O=P([O-])([O-])C(CCCc1cccc(Oc2cc(Cl)cc(Cl)c2)c1)S(=O)(=O)[O-].[K+].[K+].[K+] Homo sapiens CHEMBL941165 cell-based format
CHEMBL2112799 OBDepict CH 3 O O H 3 C H O H N O Cl HN O H 3 C H 3 C OH H 3 C H O OH IC50 = 21.0 nM 549.02 COc1cccc([C@H]2O[C@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC Homo sapiens CHEMBL844994 assay format
CHEMBL351151 OBDepict _ O P O _ O S O O _ O O + K + K + K IC50 = 23.0 nM 500.63 O=P([O-])([O-])C(CCCc1cccc(Oc2ccccc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+] Homo sapiens CHEMBL941165 cell-based format
CHEMBL1685002 OBDepict CH 3 O O N O N O CH 3 CH 3 H 3 C OH Cl Cl F IC50 = 28.0 nM 595.54 CCOC(=O)C1CCCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2cccc(F)c2Cl)C1 Homo sapiens CHEMBL1687386 single protein format
CHEMBL140570 OBDepict CH 3 O O H 3 C H O H N O Cl HN O H 3 C H 3 C OH O OH CH 3 CH 3 IC50 = 28.0 nM 591.1 COc1cccc([C@H]2O[C@H](CC(=O)NC(CC(C)C)C(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC Homo sapiens CHEMBL844994 assay format
CHEMBL342236 OBDepict CH 3 O O H 3 C H O H N O Cl HN O H 3 C H 3 C OH O HO IC50 = 32.0 nM 563.05 COc1cccc([C@H]2O[C@H](CC(=O)NCCCC(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC Homo sapiens CHEMBL844994 assay format
CHEMBL522608 OBDepict F O F S P O O _ O O _ O _ O + K + K + K IC50 = 32.0 nM 536.61 O=P([O-])([O-])C(CCCc1cccc(Oc2cc(F)cc(F)c2)c1)S(=O)(=O)[O-].[K+].[K+].[K+] Homo sapiens CHEMBL941165 cell-based format
CHEMBL499922 OBDepict F F O S P O O _ O O _ O _ O + K + K + K IC50 = 33.0 nM 536.61 O=P([O-])([O-])C(CCCc1cccc(Oc2ccc(F)c(F)c2)c1)S(=O)(=O)[O-].[K+].[K+].[K+] Homo sapiens CHEMBL941165 cell-based format
CHEMBL335369 OBDepict H 3 C O O CH 3 H O H N O Cl NH O CH 3 CH 3 HO O OH IC50 = 38.0 nM 577.07 COc1cccc([C@H]2O[C@H](CC(=O)NCCCCC(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC Homo sapiens CHEMBL844994 assay format
CHEMBL516044 OBDepict _ O P O _ O S O O _ O O + K + K + K IC50 = 42.0 nM 500.63 O=P([O-])([O-])C(CCCc1ccc(Oc2ccccc2)cc1)S(=O)(=O)[O-].[K+].[K+].[K+] Homo sapiens CHEMBL941165 cell-based format
CHEMBL24362 OBDepict CH 3 O O H 2 C HO N Ki = 43.0 nM 367.49 C=CCc1cc(CCC(=O)OCC)ccc1C#CC1(O)CN2CCC1CC2 Homo sapiens CHEMBL809148 assay format
CHEMBL1778340 OBDepict CH 3 O O CH 3 H O H N Cl O OH O CH 3 H 3 C IC50 = 56.0 nM 457.91 COc1cccc([C@H]2O[C@H](CC(=O)O)c3noc(C(C)C)c3-c3ccc(Cl)cc32)c1OC Homo sapiens CHEMBL1781817 single protein format
CHEMBL473344 OBDepict F F F O S P O O _ O O _ O _ O + K + K + K IC50 = 69.0 nM 568.63 O=P([O-])([O-])C(CCCc1cccc(Oc2cccc(C(F)(F)F)c2)c1)S(=O)(=O)[O-].[K+].[K+].[K+] Homo sapiens CHEMBL941165 cell-based format
CHEMBL473739 OBDepict _ O P O _ O S O O _ O + K + K + K IC50 = 69.0 nM 498.66 O=P([O-])([O-])C(CCCc1cccc(Cc2ccccc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+] Homo sapiens CHEMBL941165 cell-based format
CHEMBL513622 OBDepict _ O P O _ O P O H 3 C _ O + K + K + K IC50 = 72.0 nM 482.58 CP(=O)([O-])C(CCCc1ccc(-c2ccccc2)cc1)P(=O)([O-])[O-].[K+].[K+].[K+] Homo sapiens CHEMBL941165 cell-based format
CHEMBL473738 OBDepict _ O P O _ O S O O _ O HN + K + K + K IC50 = 79.0 nM 499.65 O=P([O-])([O-])C(CCCc1cccc(Nc2ccccc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+] Homo sapiens CHEMBL941165 cell-based format
CHEMBL1684828 OBDepict Cl N OH O Cl CH 3 CH 3 H 3 C N O N O H 3 C CH 3 IC50 = 97.0 nM 576.57 CN(C)C(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2Cl)CC1 Homo sapiens CHEMBL1687386 single protein format
CHEMBL1778343 OBDepict CH 3 O O CH 3 H O H N Cl N O O CH 3 H 3 C O HO IC50 = 112.0 nM 569.05 COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(C(=O)O)CC3)c3noc(C(C)C)c3-c3ccc(Cl)cc32)c1OC Homo sapiens CHEMBL1781817 single protein format
CHEMBL1684827 OBDepict HO O N O N O CH 3 CH 3 CH 3 OH Cl Cl IC50 = 130.0 nM 549.5 CC(C)(C)CN(C(=O)CCC(=O)N1CCC(C(=O)O)CC1)c1ccc(Cl)cc1C(O)c1ccccc1Cl Homo sapiens CHEMBL1687386 single protein format
CHEMBL158844 OBDepict H 3 C S P O O _ O O _ O _ O + K + K + K IC50 = 130.0 nM 540.74 CCCCc1ccc(-c2ccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])cc2)cc1.[K+].[K+].[K+] Homo sapiens CHEMBL941165 cell-based format
CHEMBL1778342 OBDepict CH 3 O O CH 3 H O H N Cl N O O CH 3 H 3 C O HO IC50 = 131.0 nM 583.08 COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)c3noc(C(C)C)c3-c3ccc(Cl)cc32)c1OC Homo sapiens CHEMBL1781817 single protein format
CHEMBL1778341 OBDepict H 3 C O O CH 3 H O H N Cl N O O CH 3 H 3 C H HO IC50 = 162.0 nM 527.02 COc1cccc([C@H]2O[C@H](CC(=O)N3CC[C@@H](O)C3)c3noc(C(C)C)c3-c3ccc(Cl)cc32)c1OC Homo sapiens CHEMBL1781817 single protein format
CHEMBL1778339 OBDepict H 3 C O O H 3 C O N Cl O OH O H 3 C CH 3 IC50 = 169.0 nM 457.91 COc1cccc(C2OC(CC(=O)O)c3noc(C(C)C)c3-c3ccc(Cl)cc32)c1OC Homo sapiens CHEMBL1781817 single protein format
CHEMBL460912 OBDepict _ O P O _ O S O O _ O O F F F + K + K + K IC50 = 170.0 nM 568.63 O=P([O-])([O-])C(CCCc1cccc(Oc2ccc(C(F)(F)F)cc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+] Homo sapiens CHEMBL941165 cell-based format
CHEMBL474135 OBDepict _ O P O _ O S O O _ O O F F F + K + K + K IC50 = 180.0 nM 568.63 O=P([O-])([O-])C(CCCc1cccc(Oc2ccccc2C(F)(F)F)c1)S(=O)(=O)[O-].[K+].[K+].[K+] Homo sapiens CHEMBL941165 cell-based format
CHEMBL1685023 OBDepict OH O N O N O CH 3 CH 3 CH 3 OH Cl Cl F IC50 = 190.0 nM 567.49 CC(C)(C)CN(C(=O)CCC(=O)N1CCCC(C(=O)O)C1)c1ccc(Cl)cc1C(O)c1ccc(F)cc1Cl Homo sapiens CHEMBL1687386 single protein format
CHEMBL112981 OBDepict CH 3 O O H H 3 C H H 3 C O O H OH H H OH O OH OH O HO O HO IC50 = 200.0 nM 540.52 CC(=O)O[C@@H](C(C)CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](C)Cc1ccccc1 Homo sapiens CHEMBL809142 microsome format
CHEMBL109620 OBDepict H 3 C CH 3 H O O H OH H H OH O OH OH O HO O HO IC50 = 200.0 nM 482.48 CC(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)C[C@@H](C)Cc1ccccc1 Homo sapiens CHEMBL809142 microsome format
CHEMBL113349 OBDepict H 3 C CH 3 H O O H OH H H OH O OH OH O HO O HO IC50 = 208.0 nM 480.47 C/C(=C[C@@H](C)Cc1ccccc1)CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O Homo sapiens CHEMBL809142 microsome format
CHEMBL1684997 OBDepict H 3 C O O N O N O CH 3 H 3 C CH 3 OH Cl O CH 3 IC50 = 210.0 nM 573.13 CCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2cccc(OC)c2)CC1 Homo sapiens CHEMBL1687386 single protein format
CHEMBL1761664 OBDepict CH 3 O O H 3 C H N O Cl H N O CH 3 H 3 C O HO IC50 = 220.0 nM 557.09 COc1cccc([C@@H]2CN(CC(=O)N3CCC(C(=O)O)CC3)C(=O)[C@H](CC(C)C)c3ccc(Cl)cc32)c1OC Homo sapiens CHEMBL1763976 single protein format
CHEMBL1684836 OBDepict O NH N O H 3 C H 3 C CH 3 OH Cl Cl IC50 = 220.0 nM 533.54 CC(C)(C)CN(C(=O)CCC(=O)NCC1CCCCC1)c1ccc(Cl)cc1C(O)c1ccccc1Cl Homo sapiens CHEMBL1687386 single protein format
CHEMBL516975 OBDepict F F S P O O _ O O _ O _ O + K + K + K IC50 = 220.0 nM 520.61 O=P([O-])([O-])C(CCCc1ccc(-c2ccc(F)cc2F)cc1)S(=O)(=O)[O-].[K+].[K+].[K+] Homo sapiens CHEMBL941165 cell-based format
CHEMBL1778455 OBDepict H 3 C O O CH 3 H O H N O Cl O OH CH 3 CH 3 HO IC50 = 223.0 nM 477.94 COc1cccc([C@H]2O[C@H](CC(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC Homo sapiens CHEMBL1781817 single protein format
CHEMBL54714 OBDepict Cl N N H P P O OH OH O HO HO IC50 = 240.0 nM 302.55 O=P(O)(O)C(Nc1ccc(Cl)cn1)P(=O)(O)O Homo sapiens CHEMBL679575 single protein format
CHEMBL261776 OBDepict O N IC50 = 250.0 nM 315.42 C(#Cc1ccc(OCc2ccccc2)cc1)C1=CN2CCC1CC2 Homo sapiens CHEMBL952868 single protein format
CHEMBL453439 OBDepict N O IC50 = 250.0 nM 291.39 C1=C(c2ccc(OCc3ccccc3)cc2)C2CCN1CC2 Homo sapiens CHEMBL959526 assay format
CHEMBL1684840 OBDepict Cl N HO O Cl H 3 C H 3 C CH 3 N O N S O O H 3 C IC50 = 260.0 nM 584.57 CC(C)(C)CN(C(=O)CCC(=O)N1CCN(S(C)(=O)=O)CC1)c1ccc(Cl)cc1C(O)c1ccccc1Cl Homo sapiens CHEMBL1687386 single protein format
CHEMBL1684830 OBDepict H 2 N O N O N O CH 3 CH 3 CH 3 OH Cl Cl IC50 = 280.0 nM 548.51 CC(C)(C)CN(C(=O)CCC(=O)N1CCC(C(N)=O)CC1)c1ccc(Cl)cc1C(O)c1ccccc1Cl Homo sapiens CHEMBL1687386 single protein format
CHEMBL160284 OBDepict CH 3 S P O O _ O O _ O _ O + K + K + K IC50 = 290.0 nM 498.66 Cc1ccc(-c2ccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])cc2)cc1.[K+].[K+].[K+] Homo sapiens CHEMBL941165 cell-based format
CHEMBL1685021 OBDepict OH O N O N O H 3 C H 3 C CH 3 HO Cl F IC50 = 290.0 nM 533.04 CC(C)(C)CN(C(=O)CCC(=O)N1CCCC(C(=O)O)C1)c1ccc(Cl)cc1C(O)c1ccccc1F Homo sapiens CHEMBL1687386 single protein format
CHEMBL496801 OBDepict HO NH O P O _ O _ O O + K + K Ki = 300.0 nM 441.5 O=C(NO)C(CCCc1cccc(Oc2ccccc2)c1)P(=O)([O-])[O-].[K+].[K+] Homo sapiens CHEMBL1007541 cell-based format
CHEMBL91722 OBDepict H 3 C S N H H O OH O N H H HN H CH 3 H 3 C NH 2 H HS IC50 = 300.0 nM 470.71 CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@@H](NC[C@@H](N)CS)C(C)C)C(=O)O Homo sapiens CHEMBL682839 single protein format
CHEMBL513790 OBDepict _ O P O _ O S O O _ O + K + K + K IC50 = 350.0 nM 484.63 O=P([O-])([O-])C(CCCc1ccc(-c2ccccc2)cc1)S(=O)(=O)[O-].[K+].[K+].[K+] Homo sapiens CHEMBL941165 cell-based format
CHEMBL1761660 OBDepict CH 3 O H N O Cl H N O H 3 C CH 3 IC50 = 370.0 nM 483.05 COc1ccccc1[C@H]1CN(CC(=O)N2CCCCC2)C(=O)[C@H](CC(C)C)c2ccc(Cl)cc21 Homo sapiens CHEMBL1763976 single protein format
CHEMBL1684834 OBDepict CH 3 O O N O N O CH 3 CH 3 CH 3 OH Cl Cl IC50 = 410.0 nM 577.55 CCOC(=O)C1CCCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2Cl)C1 Homo sapiens CHEMBL1687386 single protein format
CHEMBL1684998 OBDepict H 3 C O O N O N O CH 3 H 3 C CH 3 OH Cl O H 3 C IC50 = 410.0 nM 587.16 CCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2ccccc2OCC)CC1 Homo sapiens CHEMBL1687386 single protein format
CHEMBL308420 OBDepict H 3 C O O H H 3 C H CH 2 O O O HO HO O HO O OH IC50 = 430.0 nM 506.5 C=C(CCC12CCC(C(=O)O)(O1)C(O)(C(=O)O)C(C(=O)O)O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 Homo sapiens CHEMBL809144 single protein format
CHEMBL1761662 OBDepict CH 3 O O H 3 C H N O Cl H N O CH 3 H 3 C O HO IC50 = 450.0 nM 557.09 COc1cccc([C@H]2CN(CC(=O)N3CCC(C(=O)O)CC3)C(=O)[C@H](CC(C)C)c3ccc(Cl)cc32)c1OC Homo sapiens CHEMBL1763976 single protein format
CHEMBL473937 OBDepict OH O S P O O _ O O _ O _ O + K + K + K IC50 = 470.0 nM 516.63 O=P([O-])([O-])C(CCCc1cccc(Oc2ccc(O)cc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+] Homo sapiens CHEMBL941165 cell-based format
CHEMBL1761661 OBDepict H 3 C O H N O Cl H N O CH 3 H 3 C O HO IC50 = 500.0 nM 527.06 COc1ccccc1[C@H]1CN(CC(=O)N2CCC(C(=O)O)CC2)C(=O)[C@H](CC(C)C)c2ccc(Cl)cc21 Homo sapiens CHEMBL1763976 single protein format
CHEMBL447414 OBDepict O N H P CH 3 H 3 C O _ O _ O O + K + K Ki = 520.0 nM 453.56 CC(C)(C(=O)NCCCc1cccc(Oc2ccccc2)c1)P(=O)([O-])[O-].[K+].[K+] Homo sapiens CHEMBL1007541 cell-based format
CHEMBL495624 OBDepict O N H P O _ O _ O O + K + K Ki = 530.0 nM 425.5 O=C(CP(=O)([O-])[O-])NCCCc1cccc(Oc2ccccc2)c1.[K+].[K+] Homo sapiens CHEMBL1007541 cell-based format
CHEMBL491875 OBDepict _ O P O _ O S O O _ O O O + K + K + K IC50 = 540.0 nM 566.69 O=P([O-])([O-])C(CCCc1cccc(Oc2ccc(-c3ccco3)cc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+] Homo sapiens CHEMBL941165 cell-based format