3D structures mapped by conservation among orthologs

[ Domain: "Arginase/deacetylase" // Hist_deacetyl ]

 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
CHEMBL144205		IC50	=	0.3	nM	436.51	C[C@@H]1NC(=O)[C@H](CCCCCC(=O)C2CO2)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC1=O	Homo sapiens	CHEMBL698808	cell-based format
CHEMBL3692678		IC50	=	0.75	nM	384.4	CCCN(CC)C[C@@H](C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1	Homo sapiens	CHEMBL3705880	cell-based format
CHEMBL3692689		IC50	=	0.85	nM	418.42	C[C@H](CN(C)Cc1ccccc1)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1	Homo sapiens	CHEMBL3705880	cell-based format
CHEMBL3692671		IC50	=	0.97	nM	398.43	CCCN(CCC)C[C@@H](C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1	Homo sapiens	CHEMBL3705880	cell-based format
CHEMBL3692673		IC50	=	1.0	nM	370.38	CCCN(C)C[C@@H](C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1	Homo sapiens	CHEMBL3705880	cell-based format
CHEMBL3692683		IC50	=	1.1	nM	384.4	CCCCN(C)C[C@@H](C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1	Homo sapiens	CHEMBL3705880	cell-based format
CHEMBL485514		IC50	=	1.2	nM	350.42	O=C(C=C1c2ccccc2-c2ccccc21)NCCCCCC(=O)NO	Homo sapiens	CHEMBL960367	single protein format
CHEMBL3692676		IC50	=	1.2	nM	388.37	CCCN(C)C[C@@H](C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1F	Homo sapiens	CHEMBL3705880	cell-based format
CHEMBL3639915		IC50	=	1.4	nM	416.42	CCCN(CCC)C[C@@H](C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1F	Homo sapiens	CHEMBL3705880	cell-based format
CHEMBL3692679		IC50	=	1.6	nM	402.39	CCCN(CC)C[C@@H](C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1F	Homo sapiens	CHEMBL3705880	cell-based format
CHEMBL394261		IC50	=	1.6	nM	595.79	C[C@@H]1NC(=O)C2(Cc3ccccc3C2)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O	Homo sapiens	CHEMBL925325	cell-based format
CHEMBL3692684		IC50	=	1.8	nM	402.39	CCCCN(C)C[C@@H](C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1F	Homo sapiens	CHEMBL3705880	cell-based format
CHEMBL238829		IC50	=	1.8	nM	597.81	CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O	Homo sapiens	CHEMBL925325	cell-based format
CHEMBL4438404		IC50	=	2.0	nM	513.69	O=C(NC(CCCCCSSCCO)C(=O)Nc1cccc2cccnc12)OCc1ccccc1	Homo sapiens	CHEMBL4422796	single protein format
CHEMBL4760047		IC50	=	2.0	nM	410.44	C[C@H](CN1CCCC(C)(C)C1)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1	Homo sapiens	CHEMBL4689587	single protein format
CHEMBL393464		IC50	=	2.2	nM	597.81	C[C@@H]1NC(=O)[C@](C)(Cc2ccccc2)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O	Homo sapiens	CHEMBL925325	cell-based format
CHEMBL390991		IC50	=	2.4	nM	595.79	C[C@@H]1NC(=O)[C@@]2(CCc3ccccc32)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O	Homo sapiens	CHEMBL925325	cell-based format
CHEMBL145110		IC50	=	2.7	nM	425.49	C[C@@H]1NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC1=O	Homo sapiens	CHEMBL698808	cell-based format
CHEMBL4754665		IC50	=	3.0	nM	448.39	C[C@H](CN1CCC[C@H](OC(F)F)C1)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1	Homo sapiens	CHEMBL4689587	single protein format
CHEMBL2158745		IC50	=	3.0	nM	573.69	CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C1=O	Homo sapiens	CHEMBL3368833	cell-based format