Compile Data Set for Download or QSAR
Found 2 Enz. Inhib. hit(s) with Target = 'Neutrophil elastase' and Ligand = 'BDBM50003159'
TargetNeutrophil elastase(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50003159(3-(6-Hydroxy-2-methyl-5-oxo-2,5-dihydro-[1,2,4]tri...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)N1CCCC1)=C(CSc1nc(=O)c(=O)[nH]n1C)CS2(=O)=O
Show InChI InChI=1S/C17H21N5O7S2/c1-20-17(18-12(23)13(24)19-20)30-7-9-8-31(27,28)16-11(29-2)15(26)22(16)10(9)14(25)21-5-3-4-6-21/h11,16H,3-8H2,1-2H3,(H,19,24)/t11-,16+/m0/s1
Affinity DataIC50: 2.00E+3nMAssay Description:Inhibitory activity against Human Leukocyte ElastaseMore data for this Ligand-Target Pair
TargetNeutrophil elastase(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50003159(3-(6-Hydroxy-2-methyl-5-oxo-2,5-dihydro-[1,2,4]tri...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)N1CCCC1)=C(CSc1nc(=O)c(=O)[nH]n1C)CS2(=O)=O
Show InChI InChI=1S/C17H21N5O7S2/c1-20-17(18-12(23)13(24)19-20)30-7-9-8-31(27,28)16-11(29-2)15(26)22(16)10(9)14(25)21-5-3-4-6-21/h11,16H,3-8H2,1-2H3,(H,19,24)/t11-,16+/m0/s1
Affinity DataKoff:  9.20s-1Assay Description:Tested for the rate constant against Human Leukocyte Elastase (HLE) inactivationMore data for this Ligand-Target Pair