3D structures mapped by conservation among orthologs

[ Domain: "Acyl-CoA N-acyltransferases (Nat)" // Acetyltransf_10_3 ]

 PyMOL session

[ Alpha Fold Model ] (go)

Known binders annotated in ChEMBL

 IC50 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
CHEMBL4645901		IC50	=	7.0	nM	552.58	CNC(=O)c1csc([C@@H]2C[C@H](NC(=O)[C@@H]3CC(=O)N(C)C(=O)N3)CN2C(=O)c2ccc(-c3nn[nH]n3)cc2)n1	Homo sapiens	CHEMBL4618909	cell-based format
CHEMBL4642788		IC50	=	13.0	nM	552.58	CNC(=O)c1csc(C2C[C@H](NC(=O)[C@@H]3CC(=O)N(C)C(=O)N3)CN2C(=O)c2ccc(-c3nn[nH]n3)cc2)n1	Homo sapiens	CHEMBL4618909	cell-based format
CHEMBL4642700		IC50	=	13.0	nM	509.55	Cc1csc([C@@H]2C[C@H](NC(=O)[C@@H]3CC(=O)N(C)C(=O)N3)CN2C(=O)c2ccc(-c3nn[nH]n3)cc2)n1	Homo sapiens	CHEMBL4618909	cell-based format
CHEMBL4639216		IC50	=	14.0	nM	536.51	CNC(=O)c1coc([C@@H]2C[C@H](NC(=O)[C@@H]3CC(=O)N(C)C(=O)N3)CN2C(=O)c2ccc(-c3nn[nH]n3)cc2)n1	Homo sapiens	CHEMBL4618909	cell-based format
CHEMBL4644527		IC50	=	88.0	nM	538.59	CNC(=O)c1csc([C@@H]2C[C@H](NC(=O)[C@@H]3CC(=O)N(C)C(=O)N3)CN2Cc2ccc(-c3nn[nH]n3)cc2)n1	Homo sapiens	CHEMBL4618909	cell-based format
CHEMBL4636177		IC50	=	170.0	nM	485.52	Cc1csc([C@@H]2C[C@H](NC(=O)[C@@H]3CC(=O)N(C)C(=O)N3)CN2C(=O)c2ccc(C(=O)O)cc2)n1	Homo sapiens	CHEMBL4618909	cell-based format
CHEMBL4648534		IC50	=	430.0	nM	552.58	CNC(=O)c1csc([C@@H]2C[C@H](NC(=O)[C@@H]3CC(=O)N(C)C(=O)N3)CN2C(=O)c2cccc(-c3nn[nH]n3)c2)n1	Homo sapiens	CHEMBL4618909	cell-based format
CHEMBL4640907		IC50	=	1000.0	nM	508.56	Cc1csc([C@@H]2C[C@H](NC(=O)[C@@H]3CC(=O)N(C)C(=O)N3)CN2C(=O)c2ccc(-c3nnc[nH]3)cc2)n1	Homo sapiens	CHEMBL4618909	cell-based format