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
CHEMBL4594145		IC50	=	4.5	nM	334.37	CC1(O)CC(C2=C/C=C\C=C/C=C\2)c2c(c3ccccc3oc2=O)O1	Homo sapiens	CHEMBL4434081	cell-based format
CHEMBL1464		IC50	=	8.8	nM	308.33	CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O	Homo sapiens	CHEMBL4434081	cell-based format
CHEMBL4530669		IC50	=	58.2	nM	495.54	C[C@]1(O)C[C@H](C2=C/C=C\C=C/C=C\2)[C@]2(COc3ccccc3C2=O)n2c(=O)n(-c3ccccc3)c(=O)n21	Homo sapiens	CHEMBL4434081	cell-based format
CHEMBL4517532		IC50	=	59.0	nM	342.44	CC(=O)CC(c1c(O)c2ccccc2oc1=O)C1CCCCCCC1	Homo sapiens	CHEMBL4434081	cell-based format
CHEMBL4443961		IC50	=	90.2	nM	314.38	CC(=O)CC(c1c(O)c2ccccc2oc1=O)C1CCCCC1	Homo sapiens	CHEMBL4434081	cell-based format
CHEMBL5435296		IC50	=	98.0	nM	366.5	CC(C)=CCC/C(C)=C\CC/C(C)=C\Cc1c(O)c2ccccc2oc1=O	Homo sapiens	CHEMBL5369384	cell membrane format
CHEMBL233451		IC50	=	150.0	nM	523.43	O=c1oc2ccccc2c(O)c1C1CC(c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21	Homo sapiens	CHEMBL5369384	cell membrane format
CHEMBL5436380		IC50	=	498.0	nM	320.27	O=c1oc2ccccc2c(O)c1Cc1ccc(C(F)(F)F)cc1	Homo sapiens	CHEMBL5369384	cell membrane format
CHEMBL5433796		IC50	=	527.0	nM	298.36	CSc1ccc(Cc2c(O)c3ccccc3oc2=O)cc1	Homo sapiens	CHEMBL5369384	cell membrane format
CHEMBL5432023		IC50	=	643.0	nM	331.17	O=c1oc2ccccc2c(O)c1Cc1ccc(Br)cc1	Homo sapiens	CHEMBL5369384	cell membrane format
CHEMBL5403819		IC50	=	873.0	nM	296.28	O=c1oc2ccccc2c(O)c1Cc1ccc2c(c1)OCO2	Homo sapiens	CHEMBL5369384	cell membrane format