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
CHEMBL5287633		IC50	=	0.05	nM	433.55	COc1cc(CN(CCN)C(=O)NC(C)c2ccccc2)ccc1OCc1ccccc1	Homo sapiens	CHEMBL5253449	cell-based format
CHEMBL5275380		IC50	=	0.3	nM	566.57	O=S(=O)(c1ccc(-c2nnn[nH]2)cc1)N(Cc1ccc(OC(F)(F)F)cc1)c1ncc2ccccc2c1C1CC1	Homo sapiens	CHEMBL5253448	single protein format
CHEMBL1650511		IC50	=	0.413	nM	467.41	FC(F)(F)c1ccccc1-c1cc(C(F)(F)F)c2[nH]c(C3=NOC4(CCCCC4)C3)nc2c1	Homo sapiens	CHEMBL1655535	cell-based format
CHEMBL3687372		IC50	=	0.6	nM	557.02	Cc1c(N(Cc2ccc(C(F)(F)C3CC3)c(Cl)c2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12	Homo sapiens	CHEMBL3705684	cell-based format
CHEMBL3687381		IC50	=	0.8	nM	588.58	O=C([O-])c1ccc(S(=O)(=O)N(Cc2ccc(C(F)(F)C3CC3)c(F)c2)c2ncc3ccccc3c2C2CC2)cc1.[Na+]	Homo sapiens	CHEMBL3705684	cell-based format
CHEMBL3682589		IC50	=	0.9	nM	542.54	O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C2CC2)cc1	Homo sapiens	CHEMBL3705684	cell-based format
CHEMBL3353600		IC50	=	0.96	nM	526.96	CC(C)(C)c1ccc(CN(c2ncc(C(F)(F)F)cc2Cl)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1	Homo sapiens	CHEMBL3383300	cell-based format
CHEMBL3687353		IC50	=	1.0	nM	597.08	Cc1c(N(Cc2ccc(C(F)(F)C3CC3)c(Cl)c2)S(=O)(=O)c2ccc(C(=O)O)cc2)nc(C2CC2)c2ccccc12	Homo sapiens	CHEMBL3705684	cell-based format
CHEMBL3687380		IC50	=	1.0	nM	536.6	Cc1c(N(Cc2ccc(C(F)(F)C3(C)CC3)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12	Homo sapiens	CHEMBL3705684	cell-based format
CHEMBL3687356		IC50	=	1.1	nM	550.61	O=C(O)c1ccc(S(=O)(=O)N(Cc2cc3c(F)cc(F)cc3s2)c2ncc3ccccc3c2C2CC2)cc1	Homo sapiens	CHEMBL3705684	cell-based format
CHEMBL3682568		IC50	=	1.3	nM	500.62	Cc1c(N(Cc2ccc3c(c2)CCC3(C)C)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12	Homo sapiens	CHEMBL3705684	cell-based format
CHEMBL3687365		IC50	=	1.3	nM	524.57	Cc1c(N(Cc2cc3c(F)cc(F)cc3s2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12	Homo sapiens	CHEMBL3705684	cell-based format
CHEMBL3687373		IC50	=	1.4	nM	557.02	Cc1cc2ccccc2nc1N(Cc1ccc(C(F)(F)C2CC2)c(Cl)c1)S(=O)(=O)c1ccc(C(=O)O)cc1	Homo sapiens	CHEMBL3705684	cell-based format
CHEMBL3687374		IC50	=	1.5	nM	540.56	Cc1c(N(Cc2ccc(C(F)(F)C3CC3)c(F)c2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12	Homo sapiens	CHEMBL3705684	cell-based format
CHEMBL3687393		IC50	=	1.6	nM	593.02	COC(C)(c1ccc(CN(c2ncc3ccccc3c2C)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1Cl)C(F)(F)F	Homo sapiens	CHEMBL3705684	cell-based format
CHEMBL3687360		IC50	=	1.7	nM	536.6	Cc1c(N(Cc2ccc(C(F)(F)C3CCC3)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12	Homo sapiens	CHEMBL3705684	cell-based format
CHEMBL3682549		IC50	=	1.8	nM	488.61	Cc1c(N(Cc2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12	Homo sapiens	CHEMBL3705684	cell-based format
CHEMBL3974529		IC50	=	1.8	nM	521.54	Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12	Homo sapiens	CHEMBL3889098	cell-based format
CHEMBL3682543		IC50	=	1.9	nM	578.54	Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(C(=O)[O-])cc2)nc(C2CC2)c2ccccc12.[Na+]	Homo sapiens	CHEMBL3705684	cell-based format
CHEMBL3682590		IC50	=	2.0	nM	570.47	O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C(F)(F)F)cc1	Homo sapiens	CHEMBL3705684	cell-based format