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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Leukocyte elastase' and Ligand = 'BDBM50280672'   
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))
BDBM50280672
PNG
((6R,7S)-2-Benzoyl-7-methoxy-3-(1-methyl-1H-tetrazo...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)c1ccccc1)=C(CSc1nnnn1C)CS2(=O)=O
Show InChI InChI=1S/C17H17N5O5S2/c1-21-17(18-19-20-21)28-8-11-9-29(25,26)16-14(27-2)15(24)22(16)12(11)13(23)10-6-4-3-5-7-10/h3-7,14,16H,8-9H2,1-2H3/t14-,16+/m0/s1
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PC cid
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Article
PubMed
n/an/an/an/an/an/a 1.80n/an/a



Pharmacia Farmitalia Carlo Erba

Curated by ChEMBL


Assay Description
Tested for the rate constant against Human Leukocyte Elastase (HLE) inactivation


J Med Chem 37: 4003-19 (1994)


Article DOI: 10.1021/jm00049a020
BindingDB Entry DOI: 10.7270/Q2T43S5B
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50280672
PNG
((6R,7S)-2-Benzoyl-7-methoxy-3-(1-methyl-1H-tetrazo...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)c1ccccc1)=C(CSc1nnnn1C)CS2(=O)=O
Show InChI InChI=1S/C17H17N5O5S2/c1-21-17(18-19-20-21)28-8-11-9-29(25,26)16-14(27-2)15(24)22(16)12(11)13(23)10-6-4-3-5-7-10/h3-7,14,16H,8-9H2,1-2H3/t14-,16+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
n/an/an/an/an/an/a 1.80E+4n/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase II (HLE-II) as second order rate constant


Bioorg Med Chem Lett 2: 1127-1132 (1992)


Article DOI: 10.1016/S0960-894X(00)80632-0
BindingDB Entry DOI: 10.7270/Q2HT2P7Q
More data for this
Ligand-Target Pair