Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = '72 kDa type IV collagenase' and Ligand = 'BDBM50424991'   

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))	BDBM50424991 (CHEMBL2311768) Show SMILES O=C(CCCCCCCCCCCCC(=O)N1CCCN(CC1)C1(C(=O)NC(=O)NC1=O)c1ccc(Oc2ccccc2)cc1)N1CCCN(CC1)C1(C(=O)NC(=O)NC1=O)c1ccc(Oc2ccccc2)cc1 Show InChI InChI=1S/C56H66N8O10/c65-47(61-33-17-35-63(39-37-61)55(49(67)57-53(71)58-50(55)68)41-25-29-45(30-26-41)73-43-19-11-9-12-20-43)23-15-7-5-3-1-2-4-6-8-16-24-48(66)62-34-18-36-64(40-38-62)56(51(69)59-54(72)60-52(56)70)42-27-31-46(32-28-42)74-44-21-13-10-14-22-44/h9-14,19-22,25-32H,1-8,15-18,23-24,33-40H2,(H2,57,58,67,68,71)(H2,59,60,69,70,72)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	227	n/a	n/a	n/a	n/a	n/a	n/a
Trinity College Curated by ChEMBL					Assay Description Inhibition of human recombinant MMP-2 after 45 mins by fluorogenic assay				Bioorg Med Chem Lett 23: 444-7 (2012) Article DOI: 10.1016/j.bmcl.2012.11.063 BindingDB Entry DOI: 10.7270/Q2J104H9
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