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BDBM50014735 (1-{1-Methyl-2-oxo-2-[2-(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-pyrrolidin-1-yl]-ethylcarbamoyl}-ethyl)-carbamic acid benzyl ester::CHEMBL336171

SMILES: CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)C(F)(F)F

InChI Key: InChIKey=OSOFHOJXMMUQCJ-CAMMJAKZSA-N

Data: 2 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50014735   
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
Leukocyte elastase


(Homo sapiens (Human))
BDBM50014735
PNG
((1-{1-Methyl-2-oxo-2-[2-(3,3,3-trifluoro-1-isoprop...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)C(F)(F)F
Show InChI InChI=1S/C25H33F3N4O6/c1-14(2)19(20(33)25(26,27)28)31-22(35)18-11-8-12-32(18)23(36)16(4)29-21(34)15(3)30-24(37)38-13-17-9-6-5-7-10-17/h5-7,9-10,14-16,18-19H,8,11-13H2,1-4H3,(H,29,34)(H,30,37)(H,31,35)/t15-,16-,18-,19-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated In vitro for inhibition of human neutrophil elastase


Bioorg Med Chem Lett 2: 1235-1238 (1992)


Article DOI: 10.1016/S0960-894X(00)80220-6
BindingDB Entry DOI: 10.7270/Q2DB81SJ
More data for this
Ligand-Target Pair
Elastase 1


(Homo sapiens (Human))
BDBM50014735
PNG
((1-{1-Methyl-2-oxo-2-[2-(3,3,3-trifluoro-1-isoprop...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)C(F)(F)F
Show InChI InChI=1S/C25H33F3N4O6/c1-14(2)19(20(33)25(26,27)28)31-22(35)18-11-8-12-32(18)23(36)16(4)29-21(34)15(3)30-24(37)38-13-17-9-6-5-7-10-17/h5-7,9-10,14-16,18-19H,8,11-13H2,1-4H3,(H,29,34)(H,30,37)(H,31,35)/t15-,16-,18-,19-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
1n/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