Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = '72 kDa type IV collagenase' and Ligand = 'BDBM50103983'   

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))	BDBM50103983 (4-Benzylsulfanyl-N-hydroxy-2-{(4-methoxy-benzenesu...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(=O)NCc1c(OC)cc(OC)cc1OC)C(CCSCc1ccccc1)C(=O)NO Show InChI InChI=1S/C30H37N3O9S2/c1-39-22-10-12-24(13-11-22)44(37,38)33(26(30(35)32-36)14-15-43-20-21-8-6-5-7-9-21)19-29(34)31-18-25-27(41-3)16-23(40-2)17-28(25)42-4/h5-13,16-17,26,36H,14-15,18-20H2,1-4H3,(H,31,34)(H,32,35)	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	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Université de Montréal Curated by ChEMBL					Assay Description In vitro inhibition of human matrix metalloprotease-2				J Med Chem 44: 3066-73 (2001) BindingDB Entry DOI: 10.7270/Q27S7N24
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