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
CHEMBL3677528		IC50	=	0.5	nM	488.54	CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccnc(O)c3F)cc2s1	Homo sapiens	CHEMBL3706298	single protein format
CHEMBL3677433		IC50	=	0.5	nM	484.58	COc1ccc(-c2ccc3sc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cn1	Homo sapiens	CHEMBL3706298	single protein format
CHEMBL3677439		IC50	=	0.5	nM	554.67	COCCNC(=O)c1ccc(-c2ccc3sc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cc1	Homo sapiens	CHEMBL3706298	single protein format
CHEMBL3682491		IC50	=	0.5	nM	510.62	CC(=O)Nc1cccc(-c2ccc3sc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)c1	Homo sapiens	CHEMBL3706298	single protein format
CHEMBL4460663		IC50	=	0.5	nM	488.48	NS(=O)(=O)NCc1nnc(C(=O)c2nc3cc(F)c(-c4ccc5c(c4)CNC5=O)cc3s2)o1	Homo sapiens	CHEMBL4325750	cell-based format
CHEMBL3677434		IC50	=	0.5	nM	484.58	COc1cc(-c2ccc3sc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)ccn1	Homo sapiens	CHEMBL3706298	single protein format
CHEMBL3672654		IC50	=	0.5	nM	570.67	COCCOC(=O)Nc1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1	Homo sapiens	CHEMBL3706298	single protein format
CHEMBL3672653		IC50	=	0.5	nM	497.62	COCc1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1	Homo sapiens	CHEMBL3706298	single protein format
CHEMBL3677540		IC50	=	0.6	nM	545.66	CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cccc(Oc4ccccc4)c3)cc2s1	Homo sapiens	CHEMBL3706298	single protein format
CHEMBL3677646		IC50	=	0.6	nM	572.64	CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ccc(C(=O)N4CC(F)(F)C4)cc3)ccc2s1	Homo sapiens	CHEMBL3706298	single protein format
CHEMBL3682490		IC50	=	0.7	nM	497.62	COCc1ccc(-c2ccc3sc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cc1	Homo sapiens	CHEMBL3706298	single protein format
CHEMBL3677541		IC50	=	0.7	nM	554.67	CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)NCCCO)cc3)cc2s1	Homo sapiens	CHEMBL3706298	single protein format
CHEMBL3682444		IC50	=	0.7	nM	554.65	CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CC(F)C4)cc3)cc2s1	Homo sapiens	CHEMBL3706298	single protein format
CHEMBL3682495		IC50	=	0.7	nM	472.55	CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3cccnc3F)ccc2s1	Homo sapiens	CHEMBL3706298	single protein format
CHEMBL3682466		IC50	=	0.8	nM	471.56	CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ccccc3F)ccc2s1	Homo sapiens	CHEMBL3706298	single protein format
CHEMBL3677538		IC50	=	0.8	nM	488.01	CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cccc(Cl)c3)cc2s1	Homo sapiens	CHEMBL3706298	single protein format
CHEMBL3672645		IC50	=	0.8	nM	592.64	CC(=O)Nc1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)CCC(F)(F)F)sc3c2)cc1	Homo sapiens	CHEMBL3706298	single protein format
CHEMBL3677458		IC50	=	0.8	nM	594.74	COCCNC(=O)c1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)CC4CC4)sc3c2)cc1	Homo sapiens	CHEMBL3706298	single protein format
CHEMBL3682486		IC50	=	0.8	nM	455.54	CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ncccn3)ccc2s1	Homo sapiens	CHEMBL3706298	single protein format
CHEMBL4563019		IC50	=	0.9	nM	564.55	NS(=O)(=O)NCc1nnc(C(=O)c2nc3cc(F)c(-c4ccc(C(=O)N5CCOCC5)c(F)c4)cc3s2)o1	Homo sapiens	CHEMBL4325750	cell-based format