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
CHEMBL4856052		IC50	=	0.0	nM	431.57	CN(C)CCNc1ccc2cc(C(=O)Nc3cc(-c4cccs4)ccc3N)ncc2c1	Homo sapiens	CHEMBL4831441	single protein format
CHEMBL4860757		IC50	=	0.0	nM	445.59	CN(C)CCN(C)c1ccc2cc(C(=O)Nc3cc(-c4cccs4)ccc3N)cnc2c1	Homo sapiens	CHEMBL4831441	single protein format
CHEMBL3621294		IC50	=	0.00687	nM	396.45	O=C(CCCCCCC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2)NO	Homo sapiens	CHEMBL3626708	single protein format
CHEMBL4861467		IC50	=	0.05	nM	571.77	CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC1CC1)CC2)c1ncc(-c2cc3cccnc3cc2OC)[nH]1	Homo sapiens	CHEMBL4828007	cell-based format
CHEMBL4641682		IC50	=	0.08	nM	453.52	CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ccon2)c2ncc(-c3ccccc3F)[nH]2)C1	Homo sapiens	CHEMBL4625801	cell-based format
CHEMBL4649205		IC50	=	0.085	nM	571.77	CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC1CC1)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1	Homo sapiens	CHEMBL4623361	single protein format
CHEMBL4876610		IC50	=	0.11	nM	587.76	CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCOCCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3	Homo sapiens	CHEMBL4813303	single protein format
CHEMBL2000089		IC50	=	0.11	nM	588.71	O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCCCC(=O)[C@@H]2CO2)C(=O)N[C@H]1Cc1ccccc1	Homo sapiens	CHEMBL1036437	cell-based format
CHEMBL4644038		IC50	=	0.11	nM	559.76	CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C(C)C)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1	Homo sapiens	CHEMBL4623361	single protein format
CHEMBL4438063		IC50	=	0.15	nM	512.65	CC1(C)NC[C@H](CCCCCC(=O)C2CO2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O	Homo sapiens	CHEMBL4422795	single protein format
CHEMBL4637689		IC50	=	0.16	nM	467.55	Cc1cc(C(=O)CCCCC[C@H](NC(=O)C2CN(C)C2)c2ncc(-c3ccccc3F)[nH]2)no1	Homo sapiens	CHEMBL4625801	cell-based format
CHEMBL4283683		IC50	=	0.16	nM	447.52	Cn1cc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)Nc4ccccc4N)c3)cc2)cn1	Homo sapiens	CHEMBL5234157	single protein format
CHEMBL4862152		IC50	=	0.17	nM	586.78	CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC1CC1)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)o1	Homo sapiens	CHEMBL4828007	cell-based format
CHEMBL4532398		IC50	=	0.19	nM	566.66	C[C@@H]1CN(C(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cnn(CCCCCCC(=O)NO)c4n3)cc2)CCO1	Homo sapiens	CHEMBL4413539	single protein format
CHEMBL4642518		IC50	=	0.19	nM	531.7	CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1	Homo sapiens	CHEMBL4623361	single protein format
CHEMBL4634501		IC50	=	0.2	nM	454.5	CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ccon2)c2ncc(-c3ccccc3F)o2)C1	Homo sapiens	CHEMBL4625801	cell-based format
CHEMBL3317812		IC50	=	0.2	nM	534.69	C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](Cc1c[nH]cn1)NC2=O	Homo sapiens	CHEMBL3366145	single protein format
CHEMBL4780309		IC50	=	0.2	nM	539.72	CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3[nH]c4ccccc4c3c2)[nH]1	Homo sapiens	CHEMBL4689533	single protein format
CHEMBL2047701		IC50	=	0.2	nM	412.1	O=C(NCCS)/C(Cc1cc(Br)c(O)c(Br)c1)=N/O	Homo sapiens	CHEMBL2050420	single protein format
CHEMBL4746782		IC50	=	0.2	nM	552.72	CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2ccc(-c3cccnc3)cc2)nc1C#N	Homo sapiens	CHEMBL4669389	single protein format