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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Leukocyte elastase' and Ligand = 'BDBM50005903'   
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))
BDBM50005903
PNG
(CHEMBL44123 | Carbonic acid 8-butoxycarbonyloxy-7-...)
Show SMILES CCCCCCc1ccc2C(=O)c3cccc(OC(=O)OCCCC)c3C(=O)c2c1OC(=O)OCCCC
Show InChI InChI=1S/C30H36O8/c1-4-7-10-11-13-20-16-17-22-25(28(20)38-30(34)36-19-9-6-3)27(32)24-21(26(22)31)14-12-15-23(24)37-29(33)35-18-8-5-2/h12,14-17H,4-11,13,18-19H2,1-3H3
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PC cid
PC sid
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Similars

Article
PubMed
430n/an/an/an/an/an/an/an/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Compound was tested for the enzyme inhibitory activity against Human Leukocyte Elastase (HLE)


J Med Chem 35: 1597-605 (1992)


Article DOI: 10.1021/jm00087a014
BindingDB Entry DOI: 10.7270/Q2QN67D7
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50005903
PNG
(CHEMBL44123 | Carbonic acid 8-butoxycarbonyloxy-7-...)
Show SMILES CCCCCCc1ccc2C(=O)c3cccc(OC(=O)OCCCC)c3C(=O)c2c1OC(=O)OCCCC
Show InChI InChI=1S/C30H36O8/c1-4-7-10-11-13-20-16-17-22-25(28(20)38-30(34)36-19-9-6-3)27(32)24-21(26(22)31)14-12-15-23(24)37-29(33)35-18-8-5-2/h12,14-17H,4-11,13,18-19H2,1-3H3
PDB
MMDB

Reactome pathway
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UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.10E+3n/an/an/an/an/an/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
In vitro inhibition of human leukocyte elastase.


J Med Chem 35: 1597-605 (1992)


Article DOI: 10.1021/jm00087a014
BindingDB Entry DOI: 10.7270/Q2QN67D7
More data for this
Ligand-Target Pair