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
CHEMBL282896		IC50	=	0.2	nM	490.56	COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](Cc2cccs2)C(=O)NO)cc1	Homo sapiens	CHEMBL760877	single protein format
CHEMBL4214046		IC50	<	1.0	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	CHEMBL4199878	cell-based format
CHEMBL4204567		IC50	=	1.0	nM	445.52	CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(OCC)c2)o1	Homo sapiens	CHEMBL4199878	cell-based format
CHEMBL4202714		IC50	=	1.0	nM	445.47	CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)O)cc2)o1	Homo sapiens	CHEMBL4199878	cell-based format
CHEMBL4205697		IC50	<	1.0	nM	553.55	CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(P(=O)(O)O)c(OCC)c2)o1)[C@@H](CC)N(O)C=O	Homo sapiens	CHEMBL4199878	cell-based format
CHEMBL4202848		IC50	<	1.0	nM	517.58	CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)O)c2)o1)[C@@H](CC)N(O)C=O	Homo sapiens	CHEMBL4199878	cell-based format
CHEMBL4209125		IC50	<	1.0	nM	517.58	CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(O)C=O	Homo sapiens	CHEMBL4199878	cell-based format
CHEMBL389491		IC50	=	1.8	nM	524.6	COc1ccc(S(=O)(=O)NC(=O)c2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)cc1OC	Homo sapiens	CHEMBL890447	cell-based format
CHEMBL226748		IC50	=	2.0	nM	358.44	O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2ccncc2)no1)NO	Homo sapiens	CHEMBL890447	cell-based format
CHEMBL226697		IC50	=	3.0	nM	450.56	CS(=O)(=O)Nc1ccc(-c2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)cc1	Homo sapiens	CHEMBL890447	cell-based format
CHEMBL226777		IC50	=	3.0	nM	366.46	CC(=O)N(C)Cc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1	Homo sapiens	CHEMBL890447	cell-based format
CHEMBL226840		IC50	=	3.0	nM	471.62	CS(=O)(=O)N1CCC(NCc2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)CC1	Homo sapiens	CHEMBL890447	cell-based format
CHEMBL226725		IC50	=	5.0	nM	380.49	O=C(C[C@@H](CCCC1CCCCC1)c1nc(CN2CCOCC2)no1)NO	Homo sapiens	CHEMBL890447	cell-based format
CHEMBL229814		IC50	=	6.0	nM	364.49	O=C(C[C@@H](CCCC1CCCCC1)c1nc(CNC2CCC2)no1)NO	Homo sapiens	CHEMBL890447	cell-based format
CHEMBL20787		IC50	=	6.0	nM	432.42	COc1ccc(S(=O)(=O)N(Cc2ccccc2C(F)(F)F)[C@H](C)C(=O)NO)cc1	Homo sapiens	CHEMBL760877	single protein format
CHEMBL226746		IC50	=	6.0	nM	401.46	O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cccc(C(=O)O)c2)no1)NO	Homo sapiens	CHEMBL890447	cell-based format
CHEMBL226853		IC50	=	6.0	nM	402.45	O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)O)ccn2)no1)NO	Homo sapiens	CHEMBL890447	cell-based format
CHEMBL229813		IC50	=	6.0	nM	350.46	O=C(C[C@@H](CCCC1CCCCC1)c1nc(CNC2CC2)no1)NO	Homo sapiens	CHEMBL890447	cell-based format
CHEMBL373953		IC50	=	6.0	nM	372.47	O=C(C[C@@H](CCCC1CCCCC1)c1nc(Cc2ccccn2)no1)NO	Homo sapiens	CHEMBL890447	cell-based format
CHEMBL437488		IC50	=	6.0	nM	372.47	O=C(C[C@@H](CCCC1CCCCC1)c1nc(Cc2cccnc2)no1)NO	Homo sapiens	CHEMBL890447	cell-based format