Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Collagenase 3' and Ligand = 'BDBM50419626'   

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
Collagenase 3 (Homo sapiens (Human))	BDBM50419626 (CHEMBL1940309) Show SMILES CS(=O)(=O)N1CCC(CC1)NC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1 |r,wU:26.28,wD:26.27,(-10.6,4.16,;-9.26,4.93,;-10.04,6.26,;-8.49,6.27,;-7.92,4.14,;-6.58,4.9,;-5.25,4.12,;-5.26,2.58,;-6.6,1.81,;-7.93,2.6,;-3.93,1.81,;-2.59,2.57,;-2.59,4.12,;-1.26,1.8,;.08,2.56,;1.41,1.78,;1.4,.25,;2.73,-.53,;4.07,.23,;4.08,1.77,;5.42,2.53,;6.75,1.75,;6.74,.22,;5.41,-.55,;8.08,2.51,;9.42,3.27,;10.73,4.06,;10.72,2.54,;10.71,5.58,;12.02,6.36,;14.15,5.94,;14.18,3.76,;12.05,3.32,;13.35,4.09,;13.33,5.6,;.07,-.52,;-1.26,.25,)| Show InChI InChI=1S/C28H33N3O5S/c1-37(34,35)31-18-13-24(14-19-31)29-27(32)22-4-8-26(9-5-22)36-25-6-2-21(3-7-25)10-15-28(33)20-30-16-11-23(28)12-17-30/h2-9,23-24,33H,11-14,16-20H2,1H3,(H,29,32)/t28-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of recombinant human MMP13 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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