Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Interstitial collagenase' and Ligand = 'BDBM50073891'   

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
Interstitial collagenase (Homo sapiens (Human))	BDBM50073891 (4-Ethoxy-1-mercaptomethyl-cyclohexanecarboxylic ac...) Show SMILES CCO[C@H]1CC[C@](CS)(CC1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)Nc1ccccc1 |wU:6.11,14.14,3.2,wD:6.6,(-8.88,-8.69,;-8.88,-7.15,;-7.54,-6.4,;-7.54,-4.86,;-8.85,-4.09,;-8.85,-2.55,;-7.54,-1.78,;-8.88,-1.01,;-8.88,.53,;-6.19,-2.55,;-6.19,-4.09,;-6.19,-1.01,;-6.19,.53,;-4.87,-1.78,;-3.53,-1.01,;-3.53,.53,;-2.78,1.88,;-1.24,1.89,;-.48,3.24,;-1.28,4.58,;-.53,5.92,;-2.82,4.54,;-3.56,3.2,;-2.2,-1.78,;-2.2,-3.32,;-.87,-1.01,;.46,-1.78,;1.81,-.99,;3.14,-1.76,;3.14,-3.3,;1.81,-4.07,;.48,-3.32,)| Show InChI InChI=1S/C25H31FN2O3S/c1-2-31-21-12-14-25(17-32,15-13-21)24(30)28-22(16-18-8-10-19(26)11-9-18)23(29)27-20-6-4-3-5-7-20/h3-11,21-22,32H,2,12-17H2,1H3,(H,27,29)(H,28,30)/t21-,22-,25+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	6.26E+3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Biomedical Research Institute Curated by ChEMBL					Assay Description In vitro inhibitory activity against matrix metalloproteinase 1				Bioorg Med Chem Lett 9: 195-200 (1999) BindingDB Entry DOI: 10.7270/Q2RX9B7F
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