Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Chymotrypsin-like elastase family member 2A' and Ligand = 'BDBM50060348'   

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
Chymotrypsin-like elastase family member 2A (Sus scrofa)	BDBM50060348 (3-Acetoxymethyl-7-(3,3-dimethyl-but-1-enylidene)-8...) Show SMILES CC(=O)OCC1=C(N2C(SC1)C(=C=CC(C)(C)C)C2=O)C(=O)OC(c1ccccc1)c1ccccc1 |t:5,(13.64,-2.35,;12.32,-3.12,;12.32,-4.66,;10.98,-2.35,;9.63,-3.14,;8.31,-2.37,;6.97,-3.14,;5.62,-2.37,;5.66,-.83,;6.97,-.04,;8.31,-.81,;4.11,-.81,;3.03,.28,;1.94,1.37,;2.32,2.88,;3.8,3.27,;1.23,3.97,;2.73,4.36,;4.08,-2.35,;2.99,-3.44,;6.97,-4.68,;5.62,-5.45,;8.31,-5.45,;8.31,-6.99,;6.97,-7.76,;5.62,-6.99,;4.31,-7.76,;4.31,-9.3,;5.66,-10.07,;6.97,-9.3,;9.63,-7.76,;10.95,-6.99,;12.3,-7.74,;12.3,-9.3,;10.97,-10.07,;9.63,-9.3,)| Show InChI InChI=1S/C29H29NO5S/c1-19(31)34-17-22-18-36-27-23(15-16-29(2,3)4)26(32)30(27)24(22)28(33)35-25(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,16,25,27H,17-18H2,1-4H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.50E+6	n/a	n/a	n/a	n/a	n/a	n/a
Southern Methodist University Curated by ChEMBL					Assay Description Inhibition of porcine pancreatic elastase				J Med Chem 40: 3423-33 (1997) Article DOI: 10.1021/jm970351x BindingDB Entry DOI: 10.7270/Q22R3QRH
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