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BDBM50396557 CHEMBL2171397

SMILES: CCOc1cc(nn1-c1ccccc1F)C(=O)N[C@@H](CC(O)=O)c1ccccc1C

InChI Key: InChIKey=MLFFCILPEDOIHN-KRWDZBQOSA-N

Data: 2 IC50

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50396557   
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
Cathepsin A (CTSA)


(Homo sapiens (Human))
BDBM50396557
PNG
(CHEMBL2171397)
Show SMILES CCOc1cc(nn1-c1ccccc1F)C(=O)N[C@@H](CC(O)=O)c1ccccc1C
Show InChI InChI=1S/C22H22FN3O4/c1-3-30-20-12-18(25-26(20)19-11-7-6-10-16(19)23)22(29)24-17(13-21(27)28)15-9-5-4-8-14(15)2/h4-12,17H,3,13H2,1-2H3,(H,24,29)(H,27,28)/t17-/m0/s1
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UniProtKB/SwissProt

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GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substra...


J Med Chem 55: 7636-49 (2012)


Article DOI: 10.1021/jm300663n
BindingDB Entry DOI: 10.7270/Q2SJ1MRZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50396557
PNG
(CHEMBL2171397)
Show SMILES CCOc1cc(nn1-c1ccccc1F)C(=O)N[C@@H](CC(O)=O)c1ccccc1C
Show InChI InChI=1S/C22H22FN3O4/c1-3-30-20-12-18(25-26(20)19-11-7-6-10-16(19)23)22(29)24-17(13-21(27)28)15-9-5-4-8-14(15)2/h4-12,17H,3,13H2,1-2H3,(H,24,29)(H,27,28)/t17-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 55: 7636-49 (2012)


Article DOI: 10.1021/jm300663n
BindingDB Entry DOI: 10.7270/Q2SJ1MRZ
More data for this
Ligand-Target Pair