Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = '72 kDa type IV collagenase' and Ligand = 'BDBM50026699'   

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))	BDBM50026699 (CHEMBL1940292) Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCC2CCCCC2)cc1 |r,wU:1.0,(36.28,-33.13,;36.3,-31.62,;36.27,-30.09,;37.59,-29.31,;39.71,-29.74,;39.75,-31.91,;37.62,-32.35,;38.91,-31.58,;38.9,-30.07,;34.99,-32.4,;33.65,-33.16,;32.31,-33.92,;30.98,-33.14,;29.65,-33.9,;29.64,-35.44,;28.3,-36.2,;26.97,-35.42,;26.98,-33.89,;25.65,-33.11,;24.31,-33.87,;24.31,-35.42,;25.64,-36.19,;22.98,-33.1,;22.98,-31.55,;21.64,-33.86,;20.3,-33.09,;18.97,-33.85,;17.63,-33.08,;16.29,-33.84,;16.29,-35.39,;17.63,-36.16,;18.96,-35.39,;30.97,-36.22,;32.31,-35.45,)| Show InChI InChI=1S/C29H34N2O3/c32-28(30-20-23-4-2-1-3-5-23)24-8-12-27(13-9-24)34-26-10-6-22(7-11-26)14-17-29(33)21-31-18-15-25(29)16-19-31/h6-13,23,25,33H,1-5,15-16,18-21H2,(H,30,32)/t29-/m0/s1	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	5.01E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis				Bioorg Med Chem Lett 22: 271-7 (2011) Article DOI: 10.1016/j.bmcl.2011.11.034 BindingDB Entry DOI: 10.7270/Q20R9PTN
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