3D structures mapped by conservation among orthologs

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

 PyMOL session

[ Domain: "Aminoacid dehydrogenase-like, N-terminal domain" // THF_DHG_CYH ]

 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
CHEMBL4470947		IC50	=	9.3	nM	559.09	Cc1c(N2CCN(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1)CC3	Homo sapiens	CHEMBL4338134	single protein format
CHEMBL4483030		IC50	=	21.0	nM	594.61	Cc1c(N2CCN(C)CC2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1)CC3	Homo sapiens	CHEMBL4338134	single protein format
CHEMBL4542665		IC50	=	33.0	nM	589.51	Cc1c(N2CCN(C)CC2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(Br)c1)CC3	Homo sapiens	CHEMBL4338134	single protein format
CHEMBL4584730		IC50	=	37.0	nM	573.12	Cc1c(N2C[C@@H](C)N(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1)CC3	Homo sapiens	CHEMBL4338134	single protein format
CHEMBL4538356		IC50	=	38.0	nM	528.61	Cc1c(N2CCN(C)CC2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(F)c1)CC3	Homo sapiens	CHEMBL4338134	single protein format
CHEMBL4546647		IC50	=	48.0	nM	545.06	Cc1c(N2CCN(C)CC2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1)CC3	Homo sapiens	CHEMBL4338134	single protein format
CHEMBL4441993		IC50	=	49.0	nM	486.95	Cc1c(OCCN(C)C)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(C(=O)O)cc1)CC3.Cl	Homo sapiens	CHEMBL4338134	single protein format
CHEMBL4551634		IC50	=	89.0	nM	545.06	Cc1c(N2CCN(C)CC2)ccc2c3c(c(=O)oc12)CN(C(=O)c1cc(Cl)cc(NS(C)(=O)=O)c1)CC3	Homo sapiens	CHEMBL4338134	single protein format
CHEMBL4474051		IC50	=	130.0	nM	559.09	Cc1c(N2CCN(C)[C@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1)CC3	Homo sapiens	CHEMBL4338134	single protein format
CHEMBL4451401		IC50	=	200.0	nM	510.62	Cc1c(N2CCN(C)CC2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)cc1)CC3	Homo sapiens	CHEMBL4338134	single protein format
CHEMBL4467997		IC50	=	320.0	nM	447.49	CN1CCN(c2ccc3c4c(c(=O)oc3c2)CN(C(=O)c2ccc(C(=O)O)cc2)CC4)CC1	Homo sapiens	CHEMBL4338134	single protein format
CHEMBL4526400		IC50	=	340.0	nM	436.46	CN(C)CCOc1ccc2c3c(c(=O)oc2c1)CN(C(=O)c1ccc(C(=O)O)cc1)CC3	Homo sapiens	CHEMBL4338134	single protein format
CHEMBL4460238		IC50	=	340.0	nM	482.54	CN(C)Cc1ccc(-c2ccc3c4c(c(=O)oc3c2)CN(C(=O)c2ccc(C(=O)O)cc2)CC4)cc1	Homo sapiens	CHEMBL4338134	single protein format
CHEMBL4458187		IC50	=	360.0	nM	450.49	CN(C)CCCOc1ccc2c3c(c(=O)oc2c1)CN(C(=O)c1ccc(C(=O)O)cc1)CC3	Homo sapiens	CHEMBL4338134	single protein format
CHEMBL4472668		IC50	=	390.0	nM	462.5	CN1CCC(Oc2ccc3c4c(c(=O)oc3c2)CN(C(=O)c2ccc(C(=O)O)cc2)CC4)CC1	Homo sapiens	CHEMBL4338134	single protein format
CHEMBL4438430		IC50	=	400.0	nM	540.64	COc1cc(C(=O)N2CCc3c(c(=O)oc4c(C)c(N5CCN(C)CC5)ccc34)C2)ccc1NS(C)(=O)=O	Homo sapiens	CHEMBL4338134	single protein format
CHEMBL4592118		IC50	=	530.0	nM	524.64	Cc1cc(C(=O)N2CCc3c(c(=O)oc4c(C)c(N5CCN(C)CC5)ccc34)C2)ccc1NS(C)(=O)=O	Homo sapiens	CHEMBL4338134	single protein format
CHEMBL1233930		IC50	=	663.0	nM	471.43	Nc1nc(O)c2c(n1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21	Homo sapiens	CHEMBL4434260	assay format
CHEMBL5090659		IC50	=	690.0	nM	522.95	Cc1cc(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5[nH]4)c(=O)n3C)n2C)nc(CCC(=O)O)n1	Homo sapiens	CHEMBL5031410	cell-based format
CHEMBL5085594		IC50	=	780.0	nM	592.39	Cn1c(NC(=O)Nc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)cc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1=O	Homo sapiens	CHEMBL5031410	cell-based format