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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Leukocyte elastase' and Ligand = 'BDBM50005152'   
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))
BDBM50005152
PNG
(CHEMBL160365 | {2-Methyl-1-[3-(3,3,3-trifluoro-1-i...)
Show SMILES CC(C)C(NC(=O)OCc1ccccc1)C(=O)N1Cc2ccccc2CC1C(=O)NC(C(C)C)C(=O)C(F)(F)F
Show InChI InChI=1S/C29H34F3N3O5/c1-17(2)23(25(36)29(30,31)32)33-26(37)22-14-20-12-8-9-13-21(20)15-35(22)27(38)24(18(3)4)34-28(39)40-16-19-10-6-5-7-11-19/h5-13,17-18,22-24H,14-16H2,1-4H3,(H,33,37)(H,34,39)
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PC cid
PC sid
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n/an/a 73n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase


J Med Chem 35: 641-62 (1992)


Article DOI: 10.1021/jm00082a005
BindingDB Entry DOI: 10.7270/Q2K074X9
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50005152
PNG
(CHEMBL160365 | {2-Methyl-1-[3-(3,3,3-trifluoro-1-i...)
Show SMILES CC(C)C(NC(=O)OCc1ccccc1)C(=O)N1Cc2ccccc2CC1C(=O)NC(C(C)C)C(=O)C(F)(F)F
Show InChI InChI=1S/C29H34F3N3O5/c1-17(2)23(25(36)29(30,31)32)33-26(37)22-14-20-12-8-9-13-21(20)15-35(22)27(38)24(18(3)4)34-28(39)40-16-19-10-6-5-7-11-19/h5-13,17-18,22-24H,14-16H2,1-4H3,(H,33,37)(H,34,39)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 233n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase


J Med Chem 35: 641-62 (1992)


Article DOI: 10.1021/jm00082a005
BindingDB Entry DOI: 10.7270/Q2K074X9
More data for this
Ligand-Target Pair