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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Leukocyte elastase' and Ligand = 'BDBM50014730'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Leukocyte elastase


(Homo sapiens (Human))
BDBM50014730
PNG
(CHEMBL130271 | N-(1-{1-Methyl-2-oxo-2-[2-(3,3,3-tr...)
Show SMILES COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F
Show InChI InChI=1S/C22H33F3N4O7/c1-11(2)17(18(32)22(23,24)25)28-20(34)14-7-6-10-29(14)21(35)13(4)27-19(33)12(3)26-15(30)8-9-16(31)36-5/h11-14,17H,6-10H2,1-5H3,(H,26,30)(H,27,33)(H,28,34)/t12-,13-,14-,17-/m0/s1
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7n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL




J Med Chem 33: 394-407 (1990)


BindingDB Entry DOI: 10.7270/Q26D5RZ5
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50014730
PNG
(CHEMBL130271 | N-(1-{1-Methyl-2-oxo-2-[2-(3,3,3-tr...)
Show SMILES COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F
Show InChI InChI=1S/C22H33F3N4O7/c1-11(2)17(18(32)22(23,24)25)28-20(34)14-7-6-10-29(14)21(35)13(4)27-19(33)12(3)26-15(30)8-9-16(31)36-5/h11-14,17H,6-10H2,1-5H3,(H,26,30)(H,27,33)(H,28,34)/t12-,13-,14-,17-/m0/s1
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Article
14n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated In vitro for inhibition of human neutrophil elastase


Bioorg Med Chem Lett 2: 1235-1238 (1992)


Article DOI: 10.1016/S0960-894X(00)80220-6
BindingDB Entry DOI: 10.7270/Q2DB81SJ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50014730
PNG
(CHEMBL130271 | N-(1-{1-Methyl-2-oxo-2-[2-(3,3,3-tr...)
Show SMILES COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F
Show InChI InChI=1S/C22H33F3N4O7/c1-11(2)17(18(32)22(23,24)25)28-20(34)14-7-6-10-29(14)21(35)13(4)27-19(33)12(3)26-15(30)8-9-16(31)36-5/h11-14,17H,6-10H2,1-5H3,(H,26,30)(H,27,33)(H,28,34)/t12-,13-,14-,17-/m0/s1
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92n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL




J Med Chem 33: 394-407 (1990)


BindingDB Entry DOI: 10.7270/Q26D5RZ5
More data for this
Ligand-Target Pair