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
CHEMBL4568087		IC50	=	48.0	nM	421.53	Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1	Homo sapiens	CHEMBL4479755	assay format
CHEMBL497151		IC50	=	50.0	nM	437.22	O=c1nc(-c2cc3c(Oc4ccc(I)cc4)cncc3s2)[nH]o1	Homo sapiens	CHEMBL5252707	single protein format
CHEMBL5278787		IC50	=	80.0	nM	317.39	NC[C@@H](NC(=O)c1ccc(-c2ccncc2)cc1)c1ccccc1	Homo sapiens	CHEMBL5252707	single protein format
CHEMBL388978		IC50	=	96.0	nM	466.54	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	Homo sapiens	CHEMBL4328526	single protein format
CHEMBL4569508		IC50	=	160.0	nM	529.59	O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1	Homo sapiens	CHEMBL4479755	assay format
CHEMBL1980297		IC50	=	200.0	nM	488.55	Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12	Homo sapiens	CHEMBL5252707	single protein format
CHEMBL4550702		IC50	=	240.0	nM	406.39	Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1	Homo sapiens	CHEMBL4479755	assay format
CHEMBL1994830		IC50	=	316.0	nM	344.78	Nc1nnc(-c2cc3c(Oc4ccc(Cl)cc4)cncc3s2)o1	Homo sapiens	CHEMBL5252707	single protein format
CHEMBL4552628		IC50	=	480.0	nM	425.89	Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12	Homo sapiens	CHEMBL4479755	assay format
CHEMBL1997822		IC50	=	1000.0	nM	433.56	Cc1cc2cc(-c3csc4c(-c5cccc(S(C)(=O)=O)c5)cnc(N)c34)ccc2[nH]1	Homo sapiens	CHEMBL5252707	single protein format
CHEMBL1988153		IC50	=	1000.0	nM	377.35	Cc1nnc(-c2cc3c(Oc4ccc(C(F)(F)F)cc4)cncc3s2)o1	Homo sapiens	CHEMBL5252707	single protein format