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BDBM22749 1-(4-nitrophenyl)-2-phenylethane-1,2-dione::Benzil-based compound, 27

SMILES: [O-][N+](=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1

InChI Key: InChIKey=GPDKREBNFFEDHW-UHFFFAOYSA-N

Data: 6 KI

Find this compound or compounds like it in BindingDB or PDB:
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 22749   
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
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
BDBM22749
PNG
(1-(4-nitrophenyl)-2-phenylethane-1,2-dione | Benzi...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C14H9NO4/c16-13(10-4-2-1-3-5-10)14(17)11-6-8-12(9-7-11)15(18)19/h1-9H
PDB
MMDB

KEGG

UniProtKB/SwissProt

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Article
PubMed
21.7n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22749
PNG
(1-(4-nitrophenyl)-2-phenylethane-1,2-dione | Benzi...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C14H9NO4/c16-13(10-4-2-1-3-5-10)14(17)11-6-8-12(9-7-11)15(18)19/h1-9H
PDB

UniProtKB/SwissProt

antibodypedia
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PC cid
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UniChem

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Article
PubMed
30.6 -10.2n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22749
PNG
(1-(4-nitrophenyl)-2-phenylethane-1,2-dione | Benzi...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C14H9NO4/c16-13(10-4-2-1-3-5-10)14(17)11-6-8-12(9-7-11)15(18)19/h1-9H
PDB

KEGG

UniProtKB/SwissProt

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PC cid
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UniChem

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Article
PubMed
214n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1


Bioorg Med Chem 17: 149-64 (2008)


Article DOI: 10.1016/j.bmc.2008.11.008
BindingDB Entry DOI: 10.7270/Q2JH3NFK
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22749
PNG
(1-(4-nitrophenyl)-2-phenylethane-1,2-dione | Benzi...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C14H9NO4/c16-13(10-4-2-1-3-5-10)14(17)11-6-8-12(9-7-11)15(18)19/h1-9H
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
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PC cid
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UniChem

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Article
PubMed
215n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM22749
PNG
(1-(4-nitrophenyl)-2-phenylethane-1,2-dione | Benzi...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C14H9NO4/c16-13(10-4-2-1-3-5-10)14(17)11-6-8-12(9-7-11)15(18)19/h1-9H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

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antibodypedia
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UniChem

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Article
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM22749
PNG
(1-(4-nitrophenyl)-2-phenylethane-1,2-dione | Benzi...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C14H9NO4/c16-13(10-4-2-1-3-5-10)14(17)11-6-8-12(9-7-11)15(18)19/h1-9H
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents

Article
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair