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
CHEMBL388978		IC50	=	0.052	nM	466.54	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	Homo sapiens	CHEMBL4328615	single protein format
CHEMBL4546504		IC50	=	0.217	nM	555.99	C[C@@H](Oc1cc(C(=O)N(C)C)ccc1Nc1nc(O[C@H]2CC[C@@](C)(O)CC2)c2c(Cl)c[nH]c2n1)C(F)(F)F	Homo sapiens	CHEMBL4349109	assay format
CHEMBL4568087		IC50	<	1.0	nM	421.53	Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1	Homo sapiens	CHEMBL4479782	assay format
CHEMBL4569508		IC50	<	10.0	nM	529.59	O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1	Homo sapiens	CHEMBL4479782	assay format
CHEMBL4552628		IC50	<	10.0	nM	425.89	Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12	Homo sapiens	CHEMBL4479782	assay format
CHEMBL4550702		IC50	=	20.0	nM	406.39	Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1	Homo sapiens	CHEMBL4479782	assay format
CHEMBL2403108		IC50	=	23.0	nM	558.15	Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1	Homo sapiens	CHEMBL2406321	single protein format
CHEMBL2334586		IC50	=	210.0	nM	332.41	CC(C)(O)C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3	Homo sapiens	CHEMBL5111455	single protein format