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
CHEMBL4878260		IC50	=	13.0	nM	366.38	CCOC(=O)Cn1nc(-c2ccc(C(F)(F)F)cc2)c2c1CCCCC2	Homo sapiens	CHEMBL4835353	cell-based format
CHEMBL4161122		IC50	=	25.0	nM	349.82	CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1.Cl.O	Homo sapiens	CHEMBL4134894	cell-based format
CHEMBL487005		IC50	=	210.0	nM	428.61	CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C(C=O)[C@H](C=O)[C@@]12C	Homo sapiens	CHEMBL4134886	cell-based format
CHEMBL173443		IC50	=	320.0	nM	337.42	CCCCCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1	Homo sapiens	CHEMBL4154412	cell-based format
CHEMBL4863360		IC50	=	398.0	nM	388.38	O=C(/C=C/c1ccc(-c2cccc([N+](=O)[O-])c2)cc1)Nc1ccccc1C(=O)O	Homo sapiens	CHEMBL4835353	cell-based format
CHEMBL4864346		IC50	=	410.0	nM	422.28	O=C(/C=C/c1ccc(-c2ccccc2)cc1)Nc1ccc(Br)cc1C(=O)O	Homo sapiens	CHEMBL4835353	cell-based format
CHEMBL4856222		IC50	=	467.0	nM	351.45	CCCCCc1ccc(/C=C/C(=O)Nc2cc(C)ccc2C(=O)O)cc1	Homo sapiens	CHEMBL4835353	cell-based format
CHEMBL127336		IC50	=	600.0	nM	302.42	O=C1NCCc2c(OCCCCN3CCCCC3)cccc21	Homo sapiens	CHEMBL4134894	cell-based format
CHEMBL4863549		IC50	=	788.0	nM	411.38	O=C(/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)cc1)Nc1ccccc1C(=O)O	Homo sapiens	CHEMBL4835353	cell-based format
CHEMBL4849043		IC50	=	830.0	nM	361.37	O=C(/C=C/c1ccc(-c2cccc(F)c2)cc1)Nc1ccccc1C(=O)O	Homo sapiens	CHEMBL4835353	cell-based format
CHEMBL4856093		IC50	=	987.0	nM	351.45	CCCCCc1ccc(/C=C/C(=O)Nc2ccc(C)cc2C(=O)O)cc1	Homo sapiens	CHEMBL4835353	cell-based format
CHEMBL169233		IC50	=	1000.0	nM	225.1	NCCOB(c1ccccc1)c1ccccc1	Homo sapiens	CHEMBL3111091	cell-based format