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BDBM50130915 CHEBI:3122::CHEMBL1231178

SMILES: OP(=O)(Oc1ccc(cc1)[N+]([O-])=O)Oc1ccc(cc1)[N+]([O-])=O

InChI Key: InChIKey=MHSVUSZEHNVFKW-UHFFFAOYSA-N

Data: 7 IC50

PDB links: 1 PDB ID matches this monomer.

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 7 hits for monomerid = 50130915   
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 2


(Homo sapiens (Human))
BDBM50130915
PNG
(CHEBI:3122 | CHEMBL1231178)
Show SMILES OP(=O)(Oc1ccc(cc1)[N+]([O-])=O)Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)
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Article
PubMed
n/an/a 4.03E+3n/an/an/an/an/an/a



Liaoning University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay


J Nat Prod 78: 2372-80 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00321
BindingDB Entry DOI: 10.7270/Q20K2BDR
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50130915
PNG
(CHEBI:3122 | CHEMBL1231178)
Show SMILES OP(=O)(Oc1ccc(cc1)[N+]([O-])=O)Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)
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Article
PubMed
n/an/a 140n/an/an/an/an/an/a



Dalian Institute of Chemical Physics

Curated by ChEMBL


Assay Description
Inhibition of CE1 in human liver microsomes using 2-(2-Benzoyl-3-methoxyphenyl) benzothiazole as substrate preincubated for 10 mins followed by subst...


Eur J Med Chem 112: 280-8 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.020
BindingDB Entry DOI: 10.7270/Q2TQ63D6
More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens (Human))
BDBM50130915
PNG
(CHEBI:3122 | CHEMBL1231178)
Show SMILES OP(=O)(Oc1ccc(cc1)[N+]([O-])=O)Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)
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PubMed
n/an/a 6.11E+3n/an/an/an/an/an/a



Dalian Institute of Chemical Physics

Curated by ChEMBL


Assay Description
Inhibition of CE2 in human liver microsomes using fluorescein diacetate as substrate preincubated for 10 mins followed by substrate addition measured...


Eur J Med Chem 112: 280-8 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.020
BindingDB Entry DOI: 10.7270/Q2TQ63D6
More data for this
Ligand-Target Pair
Carboxylesterase


(Sus scrofa)
BDBM50130915
PNG
(CHEBI:3122 | CHEMBL1231178)
Show SMILES OP(=O)(Oc1ccc(cc1)[N+]([O-])=O)Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate incubated for 10 mins followed by substrate addition by spectro...


Bioorg Med Chem 26: 4716-4725 (2018)


BindingDB Entry DOI: 10.7270/Q2RR21X9
More data for this
Ligand-Target Pair
Carboxylesterase


(Sus scrofa)
BDBM50130915
PNG
(CHEBI:3122 | CHEMBL1231178)
Show SMILES OP(=O)(Oc1ccc(cc1)[N+]([O-])=O)Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)
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KEGG

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n/an/a 1.80E+3n/an/an/an/an/an/a



Urals Branch of Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate preincubated for 10 mins followed by substrate addition by spec...


Bioorg Med Chem 25: 3997-4007 (2017)


BindingDB Entry DOI: 10.7270/Q2F76G21
More data for this
Ligand-Target Pair
Acyl coenzyme A:cholesterol acyltransferase


(Homo sapiens (Human))
BDBM50130915
PNG
(CHEBI:3122 | CHEMBL1231178)
Show SMILES OP(=O)(Oc1ccc(cc1)[N+]([O-])=O)Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)
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n/an/a 210n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of CE1 in human liver microsomes using D-Luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition measu...


Eur J Med Chem 145: 717-725 (2018)


BindingDB Entry DOI: 10.7270/Q2542R46
More data for this
Ligand-Target Pair
Carboxylesterase


(Sus scrofa)
BDBM50130915
PNG
(CHEBI:3122 | CHEMBL1231178)
Show SMILES OP(=O)(Oc1ccc(cc1)[N+]([O-])=O)Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)
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UniProtKB/SwissProt

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CHEMBL
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n/an/a 1.80E+3n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of pig liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis


Bioorg Med Chem 25: 5981-5994 (2017)


BindingDB Entry DOI: 10.7270/Q2FT8PHZ
More data for this
Ligand-Target Pair