3D structures mapped by conservation among orthologs

[ Domain: "alpha/beta-Hydrolases" // Hydrolase_4 ]

 PyMOL session

[ 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
CHEMBL5090028		IC50	=	0.0072	nM	382.5	CC(C)(C)c1cccc(C23CCN(C(=O)[C@H]4C[C@]5(COC(=O)N5)C4)CC2C3)c1	Homo sapiens	CHEMBL5038273	cell-based format
CHEMBL5283351		IC50	=	0.019	nM	382.5	CC(C)(C)c1ccc(C23CCN(C(=O)[C@H]4C[C@]5(COC(=O)N5)C4)CC2C3)cc1	Homo sapiens	CHEMBL5260447	cell-based format
CHEMBL5074982		IC50	=	0.024	nM	380.49	CC1(c2cccc(C34CCN(C(=O)[C@H]5C[C@]6(COC(=O)N6)C5)CC3C4)c2)CC1	Homo sapiens	CHEMBL5038273	cell-based format
CHEMBL4749516		IC50	=	0.03	nM	475.47	O=C1CO[C@H]2CCN(C(=O)N3CC(c4ccc(-c5ccccc5OC(F)(F)F)cc4)C3)C[C@H]2N1	Homo sapiens	CHEMBL4689514	single protein format
CHEMBL5282368		IC50	=	0.034	nM	380.49	CC1(c2ccc(C34CCN(C(=O)[C@H]5C[C@]6(COC(=O)N6)C5)CC3C4)cc2)CC1	Homo sapiens	CHEMBL5260447	cell-based format
CHEMBL5080928		IC50	=	0.04	nM	356.47	CC(C)c1ccc([C@H]2C[C@@H](N(C)C(=O)[C@H]3C[C@]4(COC(=O)N4)C3)C2)cc1	Homo sapiens	CHEMBL5036253	cell-based format
CHEMBL4785835		IC50	=	0.04	nM	459.47	O=C1CO[C@H]2CCN(C(=O)N3CC(c4ccc(-c5ccccc5C(F)(F)F)cc4)C3)C[C@H]2N1	Homo sapiens	CHEMBL4689514	single protein format
CHEMBL4759880		IC50	=	0.04	nM	460.36	O=C1CO[C@H]2CCN(C(=O)N3CC(c4ccc(-c5ccc(Cl)cc5Cl)cc4)C3)C[C@H]2N1	Homo sapiens	CHEMBL4689514	single protein format
CHEMBL4745872		IC50	=	0.07	nM	385.51	CC(C)(C)Cc1ccc(C2CN(C(=O)N3CC[C@@H]4OCC(=O)N[C@@H]4C3)C2)cc1	Homo sapiens	CHEMBL4689514	single protein format
CHEMBL5280083		IC50	=	0.075	nM	374.87	Cc1ccc(C23CCN(C(=O)[C@H]4C[C@]5(COC(=O)N5)C4)CC2C3)cc1Cl	Homo sapiens	CHEMBL5260447	cell-based format
CHEMBL4749293		IC50	=	0.1	nM	450.93	N#Cc1cccc(Cl)c1-c1ccc(C2CN(C(=O)N3CC[C@@H]4OCC(=O)N[C@@H]4C3)C2)cc1	Homo sapiens	CHEMBL4689514	single protein format
CHEMBL4756662		IC50	=	0.1	nM	447.58	Cc1ccc([C@@H](c2ccccc2)C2CCN(C(=O)N3CC[C@@H]4OCC(=O)N[C@@H]4C3)CC2)cc1	Homo sapiens	CHEMBL4689514	single protein format
CHEMBL4059676		IC50	=	0.18	nM	393.29	O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(c2ccn(-c3ccccc3)n2)C1	Homo sapiens	CHEMBL4032630	single protein format
CHEMBL4097203		IC50	=	0.18	nM	429.27	O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(c2ccn(-c3ccc(F)c(F)c3)n2)C1	Homo sapiens	CHEMBL4032630	single protein format
CHEMBL5089721		IC50	=	0.2	nM	370.49	CN(C(=O)[C@H]1C[C@]2(COC(=O)N2)C1)[C@H]1C[C@@H](c2ccc(C(C)(C)C)cc2)C1	Homo sapiens	CHEMBL5036253	cell-based format
CHEMBL5268216		IC50	=	0.21	nM	368.48	CC(C)c1ccc(C23CCN(C(=O)[C@H]4C[C@]5(COC(=O)N5)C4)CC2C3)cc1	Homo sapiens	CHEMBL5260447	cell-based format
CHEMBL5087880		IC50	=	0.25	nM	368.48	Cc1cc([C@H]2C[C@@H](N(C)C(=O)[C@H]3C[C@]4(COC(=O)N4)C3)C2)ccc1C1CC1	Homo sapiens	CHEMBL5036253	cell-based format
CHEMBL5092936		IC50	=	0.25	nM	368.48	CN(C(=O)[C@H]1C[C@]2(COC(=O)N2)C1)[C@H]1C[C@@H](c2ccc(C3(C)CC3)cc2)C1	Homo sapiens	CHEMBL5036253	cell-based format
CHEMBL4077745		IC50	=	0.3	nM	469.38	O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(c2cc(-c3ccccc3)n(-c3ccccc3)n2)C1	Homo sapiens	CHEMBL4032630	single protein format
CHEMBL5090735		IC50	=	0.35	nM	366.46	Cc1cc(C2CC2)ccc1C12CC1CN(C(=O)[C@H]1C[C@]3(COC(=O)N3)C1)C2	Homo sapiens	CHEMBL5038273	cell-based format