3D structures mapped by conservation among orthologs

[ Alpha Fold Model ] (go)

Known binders annotated in ChEMBL

 IC50 CSV    Ki CSV

Only the first 20 rows are shown.

molecule_chembl_id	structure	assay_type	relation	value	unit	mol_wt	smiles	organism	assay_chembl_id	bao_label
CHEMBL4128926		IC50	=	0.21	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	CHEMBL4121484	single protein format
CHEMBL334457		IC50	=	0.5	nM	589.18	O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@@H]1Cc2ccccc2CN1	Homo sapiens	CHEMBL712747	cell-based format
CHEMBL1762009		IC50	=	0.78	nM	588.24	C[C@@H]1CN(C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](C)N1	Homo sapiens	CHEMBL1764412	cell-based format
CHEMBL1209787		IC50	=	0.9	nM	570.12	Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)C#N	Homo sapiens	CHEMBL1211981	cell-based format
CHEMBL339053		IC50	=	1.2	nM	589.18	O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1	Homo sapiens	CHEMBL712747	cell-based format
CHEMBL373821		IC50	=	1.2	nM	334.46	O=C(Cc1ccccc1)N1C[C@@H]2CCCN2C[C@H]1Cc1ccccc1	Homo sapiens	CHEMBL908722	cell-based format
CHEMBL138901		IC50	=	1.2	nM	589.18	O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1CCc2ccccc2N1	Homo sapiens	CHEMBL713795	cell-based format
CHEMBL1209788		IC50	=	2.0	nM	598.13	Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)C#N	Homo sapiens	CHEMBL1211981	cell-based format
CHEMBL138878		IC50	=	2.27	nM	527.05	COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CCC(=O)NC3CCCCNC3=O)c2=O)cc1	Homo sapiens	CHEMBL713794	cell-based format
CHEMBL1209707		IC50	=	2.8	nM	586.12	Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)CO)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)C#N	Homo sapiens	CHEMBL1211981	cell-based format
CHEMBL254757		IC50	=	3.3	nM	593.04	CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@H]2CN(C(C)(C)C)C[C@@H]2c2ccc(Cl)cc2Cl)CC1	Homo sapiens	CHEMBL925930	cell-based format
CHEMBL400252		IC50	=	3.6	nM	592.19	Cn1nnnc1CC1(CC(C)(C)C)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1	Homo sapiens	CHEMBL941902	single protein format
CHEMBL400456		IC50	=	3.7	nM	578.16	CCC(C)C1(Cc2nnnn2C)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1	Homo sapiens	CHEMBL941902	single protein format
CHEMBL5429895		IC50	=	3.8	nM	397.43	COc1ccc2nc(N(C(=O)Cc3cc(F)cc(F)c3)[C@H]3CCNC3)ccc2c1	Homo sapiens	CHEMBL5320097	cell-based format
CHEMBL1761871		IC50	=	4.7	nM	599.84	CC[C@@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](CC)N1	Homo sapiens	CHEMBL1764412	cell-based format
CHEMBL1761870		IC50	=	4.9	nM	571.78	C[C@@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](C)N1	Homo sapiens	CHEMBL1764412	cell-based format
CHEMBL1762008		IC50	=	5.1	nM	599.84	CC[C@@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@@H](CC)N1	Homo sapiens	CHEMBL1764412	cell-based format
CHEMBL140077		IC50	=	5.598	nM	536.05	COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CCC(=O)NCCOc3ccccc3)c2=O)cc1	Homo sapiens	CHEMBL713794	cell-based format
CHEMBL125819		IC50	=	5.8	nM	553.15	CCN(C(C)=O)C(C)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)NC2CCC2)Cc2ccc(Cl)cc2)CC1	Homo sapiens	CHEMBL713800	single protein format
CHEMBL429387		IC50	=	6.0	nM	582.8	CN1C[C@@H]2CC[C@H]1[C@@H](C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC1)C2	Homo sapiens	CHEMBL831024	cell-based format