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BDBM50014748 3-[(1-{2-[2-(3-Methoxycarbonyl-propionylamino)-propionylamino]-propionyl}-pyrrolidine-2-carbonyl)-amino]-4-methyl-2-oxo-pentanoic acid methyl ester::CHEMBL436383

SMILES: COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(=O)OC

InChI Key: InChIKey=LMBCPECAZNCURR-XSWJXKHESA-N

Data: 3 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50014748   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Elastase 1


(Homo sapiens (Human))
BDBM50014748
PNG
(3-[(1-{2-[2-(3-Methoxycarbonyl-propionylamino)-pro...)
Show SMILES COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(=O)OC
Show InChI InChI=1S/C23H36N4O9/c1-12(2)18(19(30)23(34)36-6)26-21(32)15-8-7-11-27(15)22(33)14(4)25-20(31)13(3)24-16(28)9-10-17(29)35-5/h12-15,18H,7-11H2,1-6H3,(H,24,28)(H,25,31)(H,26,32)/t13-,14-,15-,18-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
200n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against human Elastase


J Med Chem 33: 394-407 (1990)


BindingDB Entry DOI: 10.7270/Q26D5RZ5
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50014748
PNG
(3-[(1-{2-[2-(3-Methoxycarbonyl-propionylamino)-pro...)
Show SMILES COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(=O)OC
Show InChI InChI=1S/C23H36N4O9/c1-12(2)18(19(30)23(34)36-6)26-21(32)15-8-7-11-27(15)22(33)14(4)25-20(31)13(3)24-16(28)9-10-17(29)35-5/h12-15,18H,7-11H2,1-6H3,(H,24,28)(H,25,31)(H,26,32)/t13-,14-,15-,18-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
PubMed
200n/an/an/an/an/an/an/an/a



Cinc

Curated by ChEMBL


Assay Description
Tested for rate of substrate hydrolysis in the presence of human neutrophil elastase


Bioorg Med Chem Lett 8: 63-4 (1999)


BindingDB Entry DOI: 10.7270/Q2K936PK
More data for this
Ligand-Target Pair
Pancreatic elastase


(Sus scrofa (Pig))
BDBM50014748
PNG
(3-[(1-{2-[2-(3-Methoxycarbonyl-propionylamino)-pro...)
Show SMILES COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(=O)OC
Show InChI InChI=1S/C23H36N4O9/c1-12(2)18(19(30)23(34)36-6)26-21(32)15-8-7-11-27(15)22(33)14(4)25-20(31)13(3)24-16(28)9-10-17(29)35-5/h12-15,18H,7-11H2,1-6H3,(H,24,28)(H,25,31)(H,26,32)/t13-,14-,15-,18-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
680n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL




J Med Chem 33: 394-407 (1990)


BindingDB Entry DOI: 10.7270/Q26D5RZ5
More data for this
Ligand-Target Pair