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Compile Data Set for Download or QSAR

Found 2 hits of ic50 for monomerid = 50061024   
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
Neutrophil elastase


(Homo sapiens (Human))
BDBM50061024
PNG
((2-Methyl-1-{(S)-oxo-[(S)-2-((S)-3,3,3-trifluoro-1...)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F
Show InChI InChI=1S/C18H28F3N3O5/c1-9(2)12(14(25)18(19,20)21)22-15(26)11-7-6-8-24(11)16(27)13(10(3)4)23-17(28)29-5/h9-13H,6-8H2,1-5H3,(H,22,26)(H,23,28)/t11-,12-,13-/m0/s1
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MCE
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PubMed
n/an/a>10n/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
In vitro inhibitory activity in human whole blood (HWB) elastase


Bioorg Med Chem Lett 11: 243-6 (2001)


BindingDB Entry DOI: 10.7270/Q2K074SH
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50061024
PNG
((2-Methyl-1-{(S)-oxo-[(S)-2-((S)-3,3,3-trifluoro-1...)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F
Show InChI InChI=1S/C18H28F3N3O5/c1-9(2)12(14(25)18(19,20)21)22-15(26)11-7-6-8-24(11)16(27)13(10(3)4)23-17(28)29-5/h9-13H,6-8H2,1-5H3,(H,22,26)(H,23,28)/t11-,12-,13-/m0/s1
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MMDB

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KEGG

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CHEMBL
MCE
PC cid
PC sid
UniChem

Patents


Similars

n/an/a 135n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair