3D structures mapped by conservation among orthologs

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

 PyMOL session

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

 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
CHEMBL348798		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		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		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		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		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		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		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		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		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		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
CHEMBL398240		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		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		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
CHEMBL3985556		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		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		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		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		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		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		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