BindingDB logo
myBDB logout

BDBM50037109 CHEMBL13684::{2-Oxo-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid benzyl ester

SMILES: CC(C)C(NC(=O)Cn1cccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F

InChI Key: InChIKey=KDWLXRNZUBXOCU-UHFFFAOYNA-N

Data: 5 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50037109   
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))
BDBM50037109
PNG
(CHEMBL13684 | {2-Oxo-1-[(3,3,3-trifluoro-1-isoprop...)
Show SMILES CC(C)C(NC(=O)Cn1cccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
Show InChI InChI=1/C21H22F3N3O5/c1-13(2)17(18(29)21(22,23)24)26-16(28)11-27-10-6-9-15(19(27)30)25-20(31)32-12-14-7-4-3-5-8-14/h3-10,13,17H,11-12H2,1-2H3,(H,25,31)(H,26,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
280n/an/an/an/an/an/an/an/a



Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-p- nitroanilide.


J Med Chem 39: 1112-24 (1996)


Article DOI: 10.1021/jm950684z
BindingDB Entry DOI: 10.7270/Q25Q4V6Z
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50037109
PNG
(CHEMBL13684 | {2-Oxo-1-[(3,3,3-trifluoro-1-isoprop...)
Show SMILES CC(C)C(NC(=O)Cn1cccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
Show InChI InChI=1/C21H22F3N3O5/c1-13(2)17(18(29)21(22,23)24)26-16(28)11-27-10-6-9-15(19(27)30)25-20(31)32-12-14-7-4-3-5-8-14/h3-10,13,17H,11-12H2,1-2H3,(H,25,31)(H,26,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
280n/an/an/an/an/an/an/an/a



ZENECA Inc

Curated by ChEMBL


Assay Description
The compound was tested in vitro for ability to inhibit human leukocyte elastase activity


J Med Chem 37: 3090-9 (1994)


Article DOI: 10.1021/jm00045a014
BindingDB Entry DOI: 10.7270/Q2Z0375K
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50037109
PNG
(CHEMBL13684 | {2-Oxo-1-[(3,3,3-trifluoro-1-isoprop...)
Show SMILES CC(C)C(NC(=O)Cn1cccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
Show InChI InChI=1/C21H22F3N3O5/c1-13(2)17(18(29)21(22,23)24)26-16(28)11-27-10-6-9-15(19(27)30)25-20(31)32-12-14-7-4-3-5-8-14/h3-10,13,17H,11-12H2,1-2H3,(H,25,31)(H,26,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
280n/an/an/an/an/an/an/an/a



Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-p- nitroanilide.


J Med Chem 39: 1112-24 (1996)


Article DOI: 10.1021/jm950684z
BindingDB Entry DOI: 10.7270/Q25Q4V6Z
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50037109
PNG
(CHEMBL13684 | {2-Oxo-1-[(3,3,3-trifluoro-1-isoprop...)
Show SMILES CC(C)C(NC(=O)Cn1cccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
Show InChI InChI=1/C21H22F3N3O5/c1-13(2)17(18(29)21(22,23)24)26-16(28)11-27-10-6-9-15(19(27)30)25-20(31)32-12-14-7-4-3-5-8-14/h3-10,13,17H,11-12H2,1-2H3,(H,25,31)(H,26,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
280n/an/an/an/an/an/an/an/a



Zeneca Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against human leukocyte elastase(HLE) enzyme


J Med Chem 37: 3303-12 (1994)


Article DOI: 10.1021/jm00046a015
BindingDB Entry DOI: 10.7270/Q2SB44SP
More data for this
Ligand-Target Pair
Chymotrypsin


(Homo sapiens (Human))
BDBM50037109
PNG
(CHEMBL13684 | {2-Oxo-1-[(3,3,3-trifluoro-1-isoprop...)
Show SMILES CC(C)C(NC(=O)Cn1cccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
Show InChI InChI=1/C21H22F3N3O5/c1-13(2)17(18(29)21(22,23)24)26-16(28)11-27-10-6-9-15(19(27)30)25-20(31)32-12-14-7-4-3-5-8-14/h3-10,13,17H,11-12H2,1-2H3,(H,25,31)(H,26,28)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.30E+5n/an/an/an/an/an/an/an/a



Zeneca Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against bovine pancreatic chymotrypsinogen


J Med Chem 37: 3303-12 (1994)


Article DOI: 10.1021/jm00046a015
BindingDB Entry DOI: 10.7270/Q2SB44SP
More data for this
Ligand-Target Pair