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BDBM22731 1,2-bis(4-chlorophenyl)ethane-1,2-dione::Benzil-based compound, 9

SMILES: Clc1ccc(cc1)C(=O)C(=O)c1ccc(Cl)cc1

InChI Key: InChIKey=XMAWUPHYEABFDR-UHFFFAOYSA-N

Data: 6 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 6 hits for monomerid = 22731   
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))
BDBM22731
PNG
(1,2-bis(4-chlorophenyl)ethane-1,2-dione | Benzil-b...)
Show SMILES Clc1ccc(cc1)C(=O)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C14H8Cl2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H
PDB
MMDB

KEGG

UniProtKB/SwissProt

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Article
PubMed
9.5n/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))
BDBM22731
PNG
(1,2-bis(4-chlorophenyl)ethane-1,2-dione | Benzil-b...)
Show SMILES Clc1ccc(cc1)C(=O)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C14H8Cl2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H
PDB

UniProtKB/SwissProt

antibodypedia
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PubMed
106 -9.51n/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))
BDBM22731
PNG
(1,2-bis(4-chlorophenyl)ethane-1,2-dione | Benzil-b...)
Show SMILES Clc1ccc(cc1)C(=O)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C14H8Cl2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H
PDB

KEGG

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PubMed
182n/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))
BDBM22731
PNG
(1,2-bis(4-chlorophenyl)ethane-1,2-dione | Benzil-b...)
Show SMILES Clc1ccc(cc1)C(=O)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C14H8Cl2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
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PC cid
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UniChem

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Article
PubMed
182n/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))
BDBM22731
PNG
(1,2-bis(4-chlorophenyl)ethane-1,2-dione | Benzil-b...)
Show SMILES Clc1ccc(cc1)C(=O)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C14H8Cl2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H
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))
BDBM22731
PNG
(1,2-bis(4-chlorophenyl)ethane-1,2-dione | Benzil-b...)
Show SMILES Clc1ccc(cc1)C(=O)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C14H8Cl2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
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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