3D structures mapped by conservation among orthologs

[ Domain: "P-loop containing nucleoside triphosphate hydrolases" // CTP_synth_N ]

 PyMOL session

[ Domain: "Class I glutamine amidotransferase-like" // GATase ]

 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
CHEMBL5267968		IC50	=	13.0	nM	529.54	CC(C)(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)n2)cc1F)c1csc(NS(=O)(=O)C2CC2)n1	Homo sapiens	CHEMBL5239172	single protein format
CHEMBL5283284		IC50	=	32.0	nM	512.54	CC(C)(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)n2)cn1)c1csc(NS(=O)(=O)C2CC2)n1	Homo sapiens	CHEMBL5239172	single protein format
CHEMBL5277468		IC50	=	42.0	nM	442.57	CC(C)(C(=O)Nc1ccc(-c2cccnc2)cc1)c1csc(NS(=O)(=O)C2CC2)n1	Homo sapiens	CHEMBL5239172	single protein format
CHEMBL5432359		IC50	=	100.0	nM	483.55	CCOc1cncc(-c2ccc(C(=O)NC(CC)c3ccnc(NS(=O)(=O)C4CC4)n3)nc2)n1	Homo sapiens	CHEMBL5393530	single protein format
CHEMBL5425468		IC50	=	100.0	nM	523.51	CCC(NC(=O)c1ccc(-c2cncc(C(F)(F)F)c2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1	Homo sapiens	CHEMBL5393530	single protein format
CHEMBL5408463		IC50	=	100.0	nM	489.96	CCC(NC(=O)c1ccc(-c2cncc(Cl)c2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1	Homo sapiens	CHEMBL5393530	single protein format
CHEMBL5426810		IC50	=	100.0	nM	505.52	CCC(NC(=O)c1ccc(-c2cncc(C(F)(F)F)c2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1	Homo sapiens	CHEMBL5393530	single protein format
CHEMBL5431175		IC50	=	100.0	nM	471.97	CCC(NC(=O)c1ccc(-c2cncc(Cl)c2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1	Homo sapiens	CHEMBL5393530	single protein format
CHEMBL5425745		IC50	=	100.0	nM	550.56	CCOc1cncc(-c2ccc(C(=O)NC(CC)c3ccnc(NS(=O)(=O)C4CC4)n3)c(C(F)(F)F)c2)n1	Homo sapiens	CHEMBL5393530	single protein format
CHEMBL5400825		IC50	=	100.0	nM	506.51	CCC(NC(=O)c1ccc(-c2cncc(C(F)(F)F)n2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1	Homo sapiens	CHEMBL5393530	single protein format
CHEMBL5417337		IC50	=	100.0	nM	482.57	CCOc1cncc(-c2ccc(C(=O)NC(CC)c3ccnc(NS(=O)(=O)C4CC4)n3)cc2)n1	Homo sapiens	CHEMBL5393530	single protein format
CHEMBL5428501		IC50	=	100.0	nM	514.58	CCOc1cncc(-c2ccc(C(=O)NC(C)(CC)c3ccnc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1	Homo sapiens	CHEMBL5393530	single protein format
CHEMBL5400353		IC50	=	100.0	nM	514.58	CC(C)Oc1cncc(-c2ccc(C(=O)NC(C)(C)c3cncc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1	Homo sapiens	CHEMBL5393530	single protein format
CHEMBL5395618		IC50	<=	100.0	nM	524.56	CCOc1cncc(-c2ccc(NC(=O)C3(c4ccnc(NS(=O)(=O)CC#N)n4)CCOCC3)nc2)n1	Homo sapiens	CHEMBL5393530	single protein format
CHEMBL5438270		IC50	=	100.0	nM	498.54	CCOc1cncc(-c2ccc(C(=O)NC3(c4ccnc(NS(=O)(=O)C5CC5)n4)CC3)c(F)c2)n1	Homo sapiens	CHEMBL5393530	single protein format
CHEMBL5417194		IC50	=	100.0	nM	500.56	CCOc1cncc(-c2ccc(C(=O)NC(CC)c3cncc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1	Homo sapiens	CHEMBL5393530	single protein format
CHEMBL5439611		IC50	=	100.0	nM	414.51	O=C(NCc1csc(NS(=O)(=O)C2CC2)n1)c1ccc(-c2cccnc2)cc1	Homo sapiens	CHEMBL5393530	single protein format
CHEMBL5420800		IC50	<=	100.0	nM	513.58	CCOc1cncc(-c2ccc(NC(=O)C(CCOC)c3ccnc(NS(=O)(=O)C4CC4)n3)nc2)n1	Homo sapiens	CHEMBL5393530	single protein format
CHEMBL5432240		IC50	<=	100.0	nM	531.57	CCOc1cncc(-c2cnc(NC(=O)C(CCOC)c3ccnc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1	Homo sapiens	CHEMBL5393530	single protein format
CHEMBL5427643		IC50	=	100.0	nM	486.57	CCOc1cncc(-c2ccc(CNC(CC)c3ccnc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1	Homo sapiens	CHEMBL5393530	single protein format