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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Leukocyte elastase' and Ligand = 'BDBM50061048'   
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))
BDBM50061048
PNG
((S)-1-[(S)-2-(4-Methoxy-benzoylamino)-3-methyl-but...)
Show SMILES CNC(=O)C(F)(F)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C)C(C)C
Show InChI InChI=1S/C26H36F2N4O6/c1-14(2)19(21(33)26(27,28)25(37)29-5)30-23(35)18-8-7-13-32(18)24(36)20(15(3)4)31-22(34)16-9-11-17(38-6)12-10-16/h9-12,14-15,18-20H,7-8,13H2,1-6H3,(H,29,37)(H,30,35)(H,31,34)/t18-,19-,20-/m0/s1
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PC cid
PC sid
UniChem
Article
3.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase was determined


Bioorg Med Chem Lett 4: 2175-2178 (1994)


Article DOI: 10.1016/S0960-894X(00)80066-9
BindingDB Entry DOI: 10.7270/Q2B56JP9
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061048
PNG
((S)-1-[(S)-2-(4-Methoxy-benzoylamino)-3-methyl-but...)
Show SMILES CNC(=O)C(F)(F)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C)C(C)C
Show InChI InChI=1S/C26H36F2N4O6/c1-14(2)19(21(33)26(27,28)25(37)29-5)30-23(35)18-8-7-13-32(18)24(36)20(15(3)4)31-22(34)16-9-11-17(38-6)12-10-16/h9-12,14-15,18-20H,7-8,13H2,1-6H3,(H,29,37)(H,30,35)(H,31,34)/t18-,19-,20-/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
3.80n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for human leukocyte elastase


J Med Chem 40: 3173-81 (1997)


Article DOI: 10.1021/jm970250z
BindingDB Entry DOI: 10.7270/Q2GT5M85
More data for this
Ligand-Target Pair