3D structures mapped by conservation among orthologs

[ Domain: "WWE domain" // WWE ]

 PyMOL session

 [ 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
CHEMBL5191676		IC50	=	14.0	nM	322.39	CC#Cc1ccc2c(=O)[nH]c(CSc3ncccn3)nc2c1C	Homo sapiens	CHEMBL5123575	cell-based format
CHEMBL5199558		IC50	=	67.0	nM	282.34	Cc1ccc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)cn12	Homo sapiens	CHEMBL5228296	cell-based format
CHEMBL5207717		IC50	=	99.0	nM	364.43	CC#Cc1ccc2c(=O)[nH]c(CSc3ccc(C(=O)O)cc3)nc2c1C	Homo sapiens	CHEMBL5124489	single protein format
CHEMBL3137320		IC50	=	140.0	nM	380.36	Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1	Homo sapiens	CHEMBL5373905	cell-based format
CHEMBL5187963		IC50	=	200.0	nM	284.34	Cc1cccc2c(=O)[nH]c(CSc3ncccn3)nc12	Homo sapiens	CHEMBL5108302	assay format
CHEMBL5404785		IC50	=	240.0	nM	250.28	COc1ccc(OC)c2c1sc1nnc(N)n12	Homo sapiens	CHEMBL5318203	assay format
CHEMBL5431108		IC50	=	470.0	nM	204.26	Cc1ccc2c(c1)sc1nnc(N)n12	Homo sapiens	CHEMBL5318203	assay format
CHEMBL5186007		IC50	=	550.0	nM	298.37	Cc1ccc2c(=O)[nH]c(CSc3ncccn3)nc2c1C	Homo sapiens	CHEMBL5124489	single protein format