Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = '72 kDa type IV collagenase' and Ligand = 'BDBM50409487'   

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))	BDBM50409487 (CHEMBL2115165) Show SMILES CC1(C)OC[C@@H](O1)[C@@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O Show InChI InChI=1S/C21H22F3NO8S/c1-20(2)30-11-19(33-20)18(25(27)13-26)12-34(28,29)17-9-7-15(8-10-17)31-14-3-5-16(6-4-14)32-21(22,23)24/h3-10,13,18-19,27H,11-12H2,1-2H3/t18-,19-/m1/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	0.780	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay				J Med Chem 45: 219-32 (2001) BindingDB Entry DOI: 10.7270/Q2XP747B
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