3D structures mapped by conservation among orthologs

[ 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
CHEMBL4099180		IC50	=	60.2	nM	442.38	CN(C)CCn1nnnc1SCC(O)(Cn1ccnc1)c1ccc(Cl)cc1Cl	Homo sapiens	CHEMBL4047051	single protein format
CHEMBL4081152		IC50	=	95.2	nM	489.43	CN(C)c1cccc2c(S(=O)(=O)NC(Cn3ccnc3)c3ccc(Cl)cc3Cl)cccc12	Homo sapiens	CHEMBL4047051	single protein format
CHEMBL157101		IC50	=	340.0	nM	531.44	CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1	Homo sapiens	CHEMBL4047053	assay format
CHEMBL4074768		IC50	=	410.0	nM	391.43	Cc1[nH]nc(O)c1C(c1cccc(OCc2ccncc2)c1)c1c(O)n[nH]c1C	Homo sapiens	CHEMBL4047053	assay format
CHEMBL389014		IC50	=	554.0	nM	483.72	C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCS(=N)(=O)c4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O	Homo sapiens	CHEMBL917757	cell-based format
CHEMBL255088		IC50	=	554.0	nM	481.7	C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CC[S+](=N)([O-])c4ccccc4)=CCC23)C[C@@H](O)C[C@@H]1O	Homo sapiens	CHEMBL926261	single protein format
CHEMBL4104395		IC50	=	570.0	nM	391.43	Cc1[nH]nc(O)c1C(c1ccc(OCc2ccncc2)cc1)c1c(O)n[nH]c1C	Homo sapiens	CHEMBL4047053	assay format
CHEMBL253613		IC50	=	616.0	nM	401.9	O=C(NCC(c1ccccc1)n1ccnc1)c1ccc(-c2ccc(Cl)cc2)cc1	Homo sapiens	CHEMBL926259	cell-based format
CHEMBL1170908		IC50	=	616.1	nM	401.9	O=C(NC[C@@H](c1ccccc1)n1ccnc1)c1ccc(-c2ccc(Cl)cc2)cc1	Homo sapiens	CHEMBL4047051	single protein format