3D structures mapped by conservation among orthologs

[ Domain: "CBS-domain" // IMPDH_2nd ]

 PyMOL session

[ Domain: "TIM barrels" // IMPDH_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
CHEMBL152988		IC50	<	5.0	nM	332.36	COc1cc2nc(-c3ccc(C)cc3)cc(O)c2cc1-c1cnco1	Homo sapiens	CHEMBL698781	single protein format
CHEMBL152959		IC50	<	5.0	nM	348.36	COc1ccc(-c2cc(O)c3cc(-c4cnco4)c(OC)cc3n2)cc1	Homo sapiens	CHEMBL698781	single protein format
CHEMBL153481		IC50	<	5.0	nM	461.52	COc1cc2nc(-c3ccc(C)c(OCCN4CCOCC4)c3)cc(O)c2cc1-c1cnco1	Homo sapiens	CHEMBL699556	single protein format
CHEMBL153794		IC50	=	5.0	nM	417.47	COc1cc2nc(-c3ccc(C)c(N4CCOCC4)c3)cc(O)c2cc1-c1cnco1	Homo sapiens	CHEMBL699556	single protein format
CHEMBL356881		IC50	<	5.0	nM	432.48	COc1cc2nc(-c3ccc(C)c(OCC4CCCO4)c3)cc(O)c2cc1-c1cnco1	Homo sapiens	CHEMBL699556	single protein format
CHEMBL358876		IC50	<	5.0	nM	346.39	COc1cc2nc(-c3ccc(C)c(C)c3)cc(O)c2cc1-c1cnco1	Homo sapiens	CHEMBL698781	single protein format
CHEMBL150777		IC50	=	5.0	nM	332.36	COc1cc2nc(-c3cccc(C)c3)cc(O)c2cc1-c1cnco1	Homo sapiens	CHEMBL698781	single protein format
CHEMBL152910		IC50	=	5.0	nM	397.23	COc1cc2nc(-c3ccc(Br)cc3)cc(O)c2cc1-c1cnco1	Homo sapiens	CHEMBL698781	single protein format
CHEMBL280793		IC50	=	5.0	nM	287.32	c1ccc(-c2cnc(Nc3ccc4cnccc4c3)o2)cc1	Homo sapiens	CHEMBL615267	single protein format
CHEMBL118988		IC50	=	6.0	nM	421.46	CC[C@H](CC#N)OC(=O)NCc1cccc(NC(=O)Nc2ccc(C#N)c(OC)c2)c1	Homo sapiens	CHEMBL699558	single protein format
CHEMBL153118		IC50	=	6.0	nM	413.48	COc1cc2nc(-c3ccc4c(c3)C(N3CCC3)CC4)cc(O)c2cc1-c1cnco1	Homo sapiens	CHEMBL699556	single protein format
CHEMBL422508		IC50	=	6.0	nM	401.47	COc1cc2nc(-c3ccc4c(c3)C(N(C)C)CC4)cc(O)c2cc1-c1cnco1	Homo sapiens	CHEMBL699556	single protein format
CHEMBL109312		IC50	=	7.0	nM	471.47	CC(=O)OCC(=O)N(C)c1ccccc1-c1cnc(Nc2ccc3c(-c4cnco4)c[nH]c3c2)o1	Homo sapiens	CHEMBL699559	single protein format
CHEMBL230256		IC50	=	7.9	nM	481.55	CN(C)S(=O)(=O)c1cccc(C(C)(C)NC(=O)c2cc3[nH]c4ccccc4c(=O)c3cc2F)c1	Homo sapiens	CHEMBL889231	single protein format
CHEMBL23843		IC50	=	8.0	nM	318.33	COc1cc2nc(-c3ccccc3)cc(O)c2cc1-c1cnco1	Homo sapiens	CHEMBL698781	single protein format
CHEMBL131856		IC50	=	8.51	nM	316.35	C=Cc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2	Homo sapiens	CHEMBL698526	single protein format
CHEMBL347721		IC50	=	9.0	nM	324.36	COc1cc2nc(-c3ccsc3)cc(O)c2cc1-c1cnco1	Homo sapiens	CHEMBL698781	single protein format
CHEMBL304087		IC50	=	10.0	nM	452.47	COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1	Homo sapiens	CHEMBL697550	single protein format
CHEMBL426531		IC50	=	10.0	nM	481.55	CN(C)S(=O)(=O)c1ccc(C(C)(C)NC(=O)c2cc3[nH]c4ccccc4c(=O)c3cc2F)cc1	Homo sapiens	CHEMBL889231	single protein format
CHEMBL25138		IC50	=	10.0	nM	317.35	COc1cc(NC(=O)C(=O)NC(C)(C)C)ccc1-c1cnco1	Homo sapiens	CHEMBL698521	single protein format