3D structures mapped by conservation among orthologs

[ Domain: "Metalloproteases ("zincins") catalytic domain" // Astacin ]

 PyMOL session

 [ Alpha Fold Model ] (go)

 Known binders annotated in ChEMBL

 IC50 CSV    Ki 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
CHEMBL4207308		IC50	=	100.0	nM	429.52	CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1)[C@@H](CC)N(O)C=O	Homo sapiens	CHEMBL4199881	single protein format
CHEMBL4214046		Ki	=	0.24	nM	553.55	CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(O)C=O	Homo sapiens	CHEMBL4199903	single protein format