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
CHEMBL3086767		IC50	=	0.112	nM	278.35	CCOC(=O)NCCCC(=O)NCCc1ccccc1	Homo sapiens	CHEMBL3088540	single protein format
CHEMBL4080164		IC50	=	0.18	nM	385.9	Cc1[nH]c2ccccc2c1CCNCc1cccc(/C=C/C(=O)NO)c1.Cl	Homo sapiens	CHEMBL4020981	single protein format
CHEMBL5274004		IC50	=	0.2	nM	360.44	CN(CCc1ccccc1)S(=O)(=O)c1cccc(/C=C/C(=O)NO)c1	Homo sapiens	CHEMBL5253338	single protein format
CHEMBL4861467		IC50	=	0.3	nM	571.77	CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC1CC1)CC2)c1ncc(-c2cc3cccnc3cc2OC)[nH]1	Homo sapiens	CHEMBL4828008	cell-based format
CHEMBL5219875		IC50	<	0.3	nM	599.82	CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC1CC1)CC2)c1ncc(-c2cc3ccc(CC)nc3cc2OC)[nH]1	Homo sapiens	CHEMBL5215550	cell-based format
CHEMBL5219825		IC50	<	0.3	nM	585.79	CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C1CCC1)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)[nH]1	Homo sapiens	CHEMBL5215550	cell-based format
CHEMBL5219294		IC50	<	0.3	nM	585.79	CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC1CC1)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)[nH]1	Homo sapiens	CHEMBL5215550	cell-based format
CHEMBL5220926		IC50	=	0.4	nM	559.76	CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)[nH]1	Homo sapiens	CHEMBL5215550	cell-based format
CHEMBL4641682		IC50	=	0.47	nM	453.52	CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ccon2)c2ncc(-c3ccccc3F)[nH]2)C1	Homo sapiens	CHEMBL4625802	cell-based format
CHEMBL4065026		IC50	=	0.53	nM	399.47	Cn1ccc2c(CCNS(=O)(=O)c3ccc(/C=C/C(=O)NO)cc3)cccc21	Homo sapiens	CHEMBL4020981	single protein format
CHEMBL5218854		IC50	=	0.59	nM	573.78	CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C(C)C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)[nH]1	Homo sapiens	CHEMBL5215550	cell-based format
CHEMBL5218537		IC50	=	0.6	nM	571.77	CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C4CC4)nc3cc2OC)[nH]1	Homo sapiens	CHEMBL5215550	cell-based format
CHEMBL4532398		IC50	=	0.61	nM	566.66	C[C@@H]1CN(C(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cnn(CCCCCCC(=O)NO)c4n3)cc2)CCO1	Homo sapiens	CHEMBL4413540	assay format
CHEMBL4649205		IC50	=	0.69	nM	571.77	CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC1CC1)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1	Homo sapiens	CHEMBL4623362	single protein format
CHEMBL4862152		IC50	=	0.7	nM	586.78	CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC1CC1)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)o1	Homo sapiens	CHEMBL4828008	cell-based format
CHEMBL5220969		IC50	=	0.7	nM	575.75	CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3ccc(=O)n(C)c3cc2OC)[nH]1	Homo sapiens	CHEMBL5215550	cell-based format
CHEMBL5219115		IC50	=	0.7	nM	529.73	CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2C)[nH]1	Homo sapiens	CHEMBL5215550	cell-based format
CHEMBL4637689		IC50	=	0.76	nM	467.55	Cc1cc(C(=O)CCCCC[C@H](NC(=O)C2CN(C)C2)c2ncc(-c3ccccc3F)[nH]2)no1	Homo sapiens	CHEMBL4625802	cell-based format
CHEMBL485514		IC50	=	0.8	nM	350.42	O=C(C=C1c2ccccc2-c2ccccc21)NCCCCCC(=O)NO	Homo sapiens	CHEMBL960365	single protein format
CHEMBL4634501		IC50	=	0.82	nM	454.5	CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ccon2)c2ncc(-c3ccccc3F)o2)C1	Homo sapiens	CHEMBL4625802	cell-based format