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
CHEMBL55076		IC50	=	0.13	nM	401.54	CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O	Homo sapiens	CHEMBL4223800	cell-based format
CHEMBL4228416		IC50	=	0.36	nM	478.98	COc1ccc(C(=O)N2CC[C@@H](NC(=O)c3ccccc3Cl)[C@@H](c3ccccc3)C2)cc1OC	Homo sapiens	CHEMBL4223800	cell-based format
CHEMBL4225519		IC50	=	0.54	nM	533.51	COc1cc(C(=O)N2CC[C@H](NC(=O)c3ccccc3OC(F)(F)F)c3c2cnn3C(C)C)cnc1OC	Homo sapiens	CHEMBL4223800	cell-based format
CHEMBL4228472		IC50	=	0.71	nM	542.95	Cn1nc(C(F)(F)F)cc1C(=O)N[C@@H]1CCN(C(=O)c2cc(Cl)c3nccnc3c2)C[C@@H]1c1ccccc1	Homo sapiens	CHEMBL4223800	cell-based format
CHEMBL4225462		IC50	=	1.2	nM	533.51	COc1cc(C(=O)N2CCC(NC(=O)c3ccccc3OC(F)(F)F)c3c2cnn3C(C)C)cnc1OC	Homo sapiens	CHEMBL4223800	cell-based format
CHEMBL4225764		IC50	=	1.2	nM	478.98	COc1ccc(C(=O)N2CCC(NC(=O)c3ccccc3Cl)C(c3ccccc3)C2)cc1OC	Homo sapiens	CHEMBL4223800	cell-based format
CHEMBL4229253		IC50	=	5.0	nM	478.98	COc1ccc(C(=O)N2CC[C@@H](NC(=O)c3ccccc3Cl)[C@H](c3ccccc3)C2)cc1OC	Homo sapiens	CHEMBL4223800	cell-based format
CHEMBL4225192		IC50	=	5.1	nM	485.37	COc1ccc(C(=O)N2CCC(NC(=O)c3ccccc3Cl)c3ccc(Cl)cc32)cc1OC	Homo sapiens	CHEMBL4223800	cell-based format
CHEMBL4226297		IC50	=	7.7	nM	454.91	COc1ccc(C(=O)N2CCC(NC(=O)c3ccccc3Cl)c3c2cnn3C)cc1OC	Homo sapiens	CHEMBL4223800	cell-based format
CHEMBL4228993		IC50	=	220.0	nM	478.98	COc1ccc(C(=O)N2CC[C@H](NC(=O)c3ccccc3Cl)[C@H](c3ccccc3)C2)cc1OC	Homo sapiens	CHEMBL4223800	cell-based format
CHEMBL4226045		IC50	=	650.0	nM	457.36	COc1ccc(C(=O)N2CCC(Nc3ccc(Cl)cc3)c3ccc(Cl)cc32)cc1OC	Homo sapiens	CHEMBL4223800	cell-based format