3D structures mapped by conservation among orthologs

[ Domain: "NAD(P)-binding Rossmann-fold domains" // 2-Hacid_dh_C ]

 PyMOL session

[ Domain: "Formate/glycerate dehydrogenase catalytic domain-like" // 2-Hacid_dh ]

 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
CHEMBL4541133		IC50	=	0.3	nM	541.45	COC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1	Homo sapiens	CHEMBL4477151	cell-based format
CHEMBL4584313		IC50	=	1.6	nM	476.98	COC(=O)C(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1	Homo sapiens	CHEMBL4477151	cell-based format
CHEMBL4436264		IC50	=	2.0	nM	483.37	Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)O)cc3)n2C)c(Cl)c1Cl	Homo sapiens	CHEMBL4375167	single protein format
CHEMBL4520837		IC50	=	3.0	nM	499.37	Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)O)cc3)n2C)c(Cl)c1Cl	Homo sapiens	CHEMBL4375168	single protein format
CHEMBL4527607		IC50	=	3.0	nM	483.37	Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S+]([O-])CC(=O)O)cc3)n2C)c(Cl)c1Cl	Homo sapiens	CHEMBL4477153	assay format
CHEMBL4467246		IC50	=	3.0	nM	448.93	Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)O)cc3)n(C)c2c1	Homo sapiens	CHEMBL4375167	single protein format
CHEMBL4515492		IC50	=	3.0	nM	483.37	Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S@+]([O-])CC(=O)O)cc3)n2C)c(Cl)c1Cl	Homo sapiens	CHEMBL4477153	assay format
CHEMBL4540875		IC50	=	3.7	nM	533.05	COC(=O)C1(S(=O)(=O)c2ccc([C@@H](C)NC(=O)c3cc4c(Cl)cc(C)cc4n3C)cc2)CCOCC1	Homo sapiens	CHEMBL4477151	cell-based format
CHEMBL4521661		IC50	=	3.9	nM	491.01	CCOC(=O)C(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1	Homo sapiens	CHEMBL4477151	cell-based format
CHEMBL4542437		IC50	=	4.0	nM	527.43	Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)C(C)(C)C(=O)O)cc3)n2C)c(Cl)c1Cl	Homo sapiens	CHEMBL4477153	assay format
CHEMBL4587306		IC50	=	5.0	nM	511.43	Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C(C)(C)C(=O)O)cc3)n2C)c(Cl)c1Cl	Homo sapiens	CHEMBL4477153	assay format
CHEMBL4483622		IC50	=	5.0	nM	482.92	Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)O)cc3)n2C)c(Cl)c1F	Homo sapiens	CHEMBL4477153	assay format
CHEMBL4548014		IC50	=	5.0	nM	466.92	Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)O)cc3)n2C)c(Cl)c1F	Homo sapiens	CHEMBL4477153	assay format
CHEMBL4533417		IC50	=	6.0	nM	464.93	Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)O)cc3)n(C)c2c1	Homo sapiens	CHEMBL4477153	assay format
CHEMBL4547034		IC50	=	6.0	nM	491.01	CCCC(C(=O)O)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1	Homo sapiens	CHEMBL4477153	assay format
CHEMBL4483483		IC50	=	6.0	nM	503.02	Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C4(C(=O)O)CCCC4)cc3)n(C)c2c1	Homo sapiens	CHEMBL4477153	assay format
CHEMBL4548203		IC50	=	7.0	nM	519.02	Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C4(C(=O)O)CCOCC4)cc3)n(C)c2c1	Homo sapiens	CHEMBL4477153	assay format
CHEMBL4560976		IC50	=	7.0	nM	483.37	Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S@@+]([O-])CC(=O)O)cc3)n2C)c(Cl)c1Cl	Homo sapiens	CHEMBL4477153	assay format
CHEMBL4585012		IC50	=	8.0	nM	448.93	Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc([S+]([O-])CC(=O)O)cc3)n(C)c2c1	Homo sapiens	CHEMBL4477153	assay format
CHEMBL4580665		IC50	=	8.0	nM	462.96	Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C(C)C(=O)O)cc3)n(C)c2c1	Homo sapiens	CHEMBL4477153	assay format