3D structures mapped by conservation among orthologs

[ Domain: "Double-stranded beta-helix" // JmjC ]

 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
CHEMBL5206330		IC50	=	23.0	nM	488.58	CC(C)(C)OC(=O)C[C@@H]1CCN(C(c2ccc(-c3ccncc3)cc2)c2cc3c(cc2O)OCO3)C1	Homo sapiens	CHEMBL5141181	single protein format
CHEMBL4850758		IC50	=	23.0	nM	489.57	CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(-c3ccncc3)cc2)c2cc3c(cc2O)OCO3)C1	Homo sapiens	CHEMBL4832320	assay format
CHEMBL4875100		IC50	=	45.0	nM	438.48	CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(C#N)cn2)c2cc3c(cc2O)OCO3)C1	Homo sapiens	CHEMBL4832320	assay format
CHEMBL4866032		IC50	=	56.0	nM	479.54	CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(-n3cncn3)cc2)c2cc3c(cc2O)OCO3)C1	Homo sapiens	CHEMBL4832320	assay format
CHEMBL3775237		IC50	=	79.0	nM	218.21	O=C(O)c1ccncc1NCc1ccco1	Homo sapiens	CHEMBL5141140	single protein format
CHEMBL4852549		IC50	=	87.0	nM	492.58	Cc1nccn1-c1ccc(C(c2cc3c(cc2O)OCO3)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1	Homo sapiens	CHEMBL4832320	assay format
CHEMBL4865890		IC50	=	100.0	nM	463.53	CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2cc3c(cc2O)OCO3)c2ccnc3ccccc23)C1	Homo sapiens	CHEMBL4832320	assay format
CHEMBL4216044		IC50	=	104.0	nM	387.48	CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O	Homo sapiens	CHEMBL4193855	single protein format
CHEMBL4849386		IC50	=	109.0	nM	478.55	CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2cccc(-n3ccnc3)c2)c2cc3c(cc2O)OCO3)C1	Homo sapiens	CHEMBL4832320	assay format
CHEMBL3786952		IC50	=	110.0	nM	343.77	Cc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1	Homo sapiens	CHEMBL4223301	single protein format
CHEMBL4863496		IC50	=	111.0	nM	464.92	CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2cc3c(cc2O)OCO3)c2ccc(Cl)cc2F)C1	Homo sapiens	CHEMBL4832320	assay format
CHEMBL4853213		IC50	=	117.0	nM	464.92	CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2cc3c(cc2O)OCO3)c2ccc(F)cc2Cl)C1	Homo sapiens	CHEMBL4832320	assay format
CHEMBL4870370		IC50	=	126.0	nM	490.56	CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(-c3ccncc3)cn2)c2cc3c(cc2O)OCO3)C1	Homo sapiens	CHEMBL4832320	assay format
CHEMBL4851604		IC50	=	135.0	nM	413.47	CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1	Homo sapiens	CHEMBL4832320	assay format
CHEMBL4848874		IC50	=	141.0	nM	437.5	CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(C#N)cc2)c2cc3c(cc2O)OCO3)C1	Homo sapiens	CHEMBL4832320	assay format
CHEMBL4870256		IC50	=	145.0	nM	489.57	CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(-c3ccccn3)cc2)c2cc3c(cc2O)OCO3)C1	Homo sapiens	CHEMBL4832320	assay format
CHEMBL4865527		IC50	=	155.0	nM	381.43	O=C(N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1)C1CC1	Homo sapiens	CHEMBL4832320	assay format
CHEMBL4867448		IC50	=	165.0	nM	490.56	CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(-c3ccncc3)nc2)c2cc3c(cc2O)OCO3)C1	Homo sapiens	CHEMBL4832320	assay format
CHEMBL4852779		IC50	=	170.0	nM	461.52	CCOc1ccc(C(=O)N[C@@H]2CCN(C(c3ccncc3)c3cc4c(cc3O)OCO4)C2)cc1	Homo sapiens	CHEMBL4832320	assay format
CHEMBL4853385		IC50	=	171.0	nM	428.56	CC(C)(C)NC(=S)N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1	Homo sapiens	CHEMBL4832320	assay format