Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = '72 kDa type IV collagenase' and Ligand = 'BDBM50386893'   

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))	BDBM50386893 (CHEMBL2048502) Show SMILES COC(=O)C1(O)CC(OC(=O)\C=C\c2ccc(O)c(O)c2)C(O)C(C1)OC(=O)\C=C\c1ccc(O)c(O)c1 |(14.43,-.8,;15.2,.53,;16.74,.53,;17.51,1.87,;17.51,-.8,;18.28,.53,;16.19,-1.58,;16.19,-3.12,;14.85,-3.89,;13.52,-3.12,;12.19,-3.89,;13.52,-1.58,;12.18,-.81,;12.18,.73,;10.84,1.48,;10.84,3.02,;12.17,3.8,;12.17,5.34,;13.51,3.03,;14.84,3.8,;13.51,1.49,;17.51,-3.88,;17.51,-5.42,;18.84,-3.12,;18.84,-1.58,;20.18,-3.89,;21.51,-3.12,;22.84,-3.89,;21.51,-1.58,;22.85,-.81,;22.85,.73,;24.18,1.49,;24.19,3.03,;22.85,3.8,;22.85,5.34,;21.51,3.02,;20.18,3.79,;21.52,1.49,)| Show InChI InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(37-22(31)8-4-14-2-6-16(27)18(29)10-14)24(33)21(13-26)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h2-11,20-21,24,27-30,33,35H,12-13H2,1H3/b8-4+,9-5+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.88E+3	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant MMP2 catalytic domain incubated for 20 mins by fluorimetric assay				Bioorg Med Chem 20: 4164-71 (2012) Article DOI: 10.1016/j.bmc.2012.04.063 BindingDB Entry DOI: 10.7270/Q22808NT
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