3D structures mapped by conservation among orthologs

[ Domain: "EF-hand" // KOG0506 ]

 PyMOL session

[ Domain: "Ankyrin repeat" // Ank_2 ]

 PyMOL session

[ Domain: "alpha-helical domain in beta-lactamase/transpeptidase-like proteins" // Glutaminase_2nd ]

 PyMOL session

[ Domain: "a+b domain in beta-lactamase/transpeptidase-like proteins" // Glutaminase_1st ]

 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
CHEMBL4538736		IC50	=	0.1	nM	597.62	O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(C[C@@H]2CC[C@H](c3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1	Homo sapiens	CHEMBL4309434	cell-based format
CHEMBL4547874		IC50	=	0.2	nM	583.6	O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(C[C@H]2C[C@@H](c3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1	Homo sapiens	CHEMBL4309434	cell-based format
CHEMBL4454263		IC50	=	0.5	nM	538.66	Cn1ccc(CC(=O)Nc2nnc([C@H]3CC4(C[C@H](c5nnc(NC(=O)Cc6ccn(C)n6)s5)C4)C3)s2)n1	Homo sapiens	CHEMBL4309434	cell-based format
CHEMBL3675018		IC50	=	2.0	nM	599.76	CC(C)CC(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1	Homo sapiens	CHEMBL3705630	single protein format
CHEMBL3675057		IC50	=	2.0	nM	597.75	O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(CC(=O)N4CCCC4)c3)s2)nn1	Homo sapiens	CHEMBL3705630	single protein format
CHEMBL4462146		IC50	=	2.7	nM	538.66	Cn1ccc(CC(=O)Nc2nnc([C@H]3CC4(C[C@H](c5nnc(NC(=O)Cc6ccn(C)n6)s5)C4)C3)s2)n1	Homo sapiens	CHEMBL4309434	cell-based format
CHEMBL3674968		IC50	=	3.0	nM	587.71	CCOC(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1	Homo sapiens	CHEMBL3705630	single protein format
CHEMBL3674970		IC50	=	3.0	nM	587.71	CCOC(=O)NCc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)nn2)c1	Homo sapiens	CHEMBL3705630	single protein format
CHEMBL3675067		IC50	=	3.0	nM	599.76	CCCN(C)C(=O)Cc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1	Homo sapiens	CHEMBL3705630	single protein format
CHEMBL3675054		IC50	=	3.0	nM	599.76	CC(C)CNC(=O)Cc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1	Homo sapiens	CHEMBL3705630	single protein format
CHEMBL3675041		IC50	=	3.0	nM	572.69	CCOC(=O)Cc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1	Homo sapiens	CHEMBL3705630	single protein format
CHEMBL3675038		IC50	=	3.0	nM	586.72	CCNC(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1	Homo sapiens	CHEMBL3705630	single protein format
CHEMBL3675036		IC50	=	3.0	nM	543.65	CC(=O)Nc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1	Homo sapiens	CHEMBL3705630	single protein format
CHEMBL3675079		IC50	=	3.0	nM	599.76	CCCCNC(=O)Cc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1	Homo sapiens	CHEMBL3705630	single protein format
CHEMBL3675081		IC50	=	3.0	nM	599.76	CC(C)N(C)C(=O)Cc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1	Homo sapiens	CHEMBL3705630	single protein format
CHEMBL3675101		IC50	=	4.0	nM	584.75	Cc1nccn1Cc1cccc(CC(=O)NC(=N)CCC(=N)CCCCc2nnc(NC(=O)Cc3ccccc3)s2)c1	Homo sapiens	CHEMBL3705630	single protein format
CHEMBL3675084		IC50	=	4.0	nM	572.69	CCOC(=O)Cc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)nn2)c1	Homo sapiens	CHEMBL3705630	single protein format
CHEMBL3675117		IC50	=	4.0	nM	520.59	O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccc(F)c(O)c3)s2)nn1	Homo sapiens	CHEMBL3705630	single protein format
CHEMBL3675069		IC50	=	4.0	nM	585.73	CCN(C)C(=O)Cc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1	Homo sapiens	CHEMBL3705630	single protein format
CHEMBL3675121		IC50	=	4.0	nM	599.76	CC(C)(C)NC(=O)Cc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)nn2)c1	Homo sapiens	CHEMBL3705630	single protein format