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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Neutrophil elastase' and Ligand = 'BDBM50281044'   
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))
BDBM50281044
PNG
((2S,5R,6S)-3,3-Dimethyl-4,4,7-trioxo-6-(toluene-4-...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)O[C@@H]1[C@@H]2N([C@@H](C(=O)OCc3ccccc3)C(C)(C)S2(=O)=O)C1=O
Show InChI InChI=1S/C22H23NO8S2/c1-14-9-11-16(12-10-14)33(28,29)31-17-19(24)23-18(22(2,3)32(26,27)20(17)23)21(25)30-13-15-7-5-4-6-8-15/h4-12,17-18,20H,13H2,1-3H3/t17-,18-,20+/m0/s1
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PC cid
PC sid
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Similars

Article
n/an/a 50n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its ability to inhibit human leukocyte elastase (HLE)


Bioorg Med Chem Lett 5: 2033-2036 (1995)


Article DOI: 10.1016/0960-894X(95)00347-V
BindingDB Entry DOI: 10.7270/Q21Z44D4
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50281044
PNG
((2S,5R,6S)-3,3-Dimethyl-4,4,7-trioxo-6-(toluene-4-...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)O[C@@H]1[C@@H]2N([C@@H](C(=O)OCc3ccccc3)C(C)(C)S2(=O)=O)C1=O
Show InChI InChI=1S/C22H23NO8S2/c1-14-9-11-16(12-10-14)33(28,29)31-17-19(24)23-18(22(2,3)32(26,27)20(17)23)21(25)30-13-15-7-5-4-6-8-15/h4-12,17-18,20H,13H2,1-3H3/t17-,18-,20+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
n/an/a 50n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required against Human Leukocyte Elastase (HLE) for 50% reduction in rate of hydrolysis of (suc-Ala-Ala-Pro-Ala-p-NA) peptid...


Bioorg Med Chem Lett 3: 2283-2288 (1993)


Article DOI: 10.1016/S0960-894X(01)80940-9
BindingDB Entry DOI: 10.7270/Q2S46RW5
More data for this
Ligand-Target Pair