Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = '72 kDa type IV collagenase' and Ligand = 'BDBM50078566'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50078566 ((S)-4-Benzylsulfanyl-N-hydroxy-2-[isobutyl-(4-meth...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)[C@@H](CCSCc1ccccc1)C(=O)NO Show InChI InChI=1S/C22H30N2O5S2/c1-17(2)15-24(31(27,28)20-11-9-19(29-3)10-12-20)21(22(25)23-26)13-14-30-16-18-7-5-4-6-8-18/h4-12,17,21,26H,13-16H2,1-3H3,(H,23,25)/t21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Montr£al Curated by ChEMBL					Assay Description Inhibition of matrix metalloprotease-2				Bioorg Med Chem Lett 9: 1691-6 (1999) BindingDB Entry DOI: 10.7270/Q20002K2
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