BDBM50130915 CHEBI:3122::CHEMBL1231178

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

InChI Key: InChIKey=MHSVUSZEHNVFKW-UHFFFAOYSA-N

Data: 9 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 9 hits for monomerid = 50130915   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Carboxylesterase 2 (Homo sapiens (Human))	BDBM50130915 (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)	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	4.03E+3	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q20K2BDR
					More data for this Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT) (Homo sapiens (Human))	BDBM50130915 (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)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2TQ63D6
					More data for this Ligand-Target Pair
Carboxylesterase 2 (Homo sapiens (Human))	BDBM50130915 (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)	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	6.11E+3	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2TQ63D6
					More data for this Ligand-Target Pair
Carboxylesterase (Sus scrofa)	BDBM50130915 (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)	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences, Chernogolovka 142432, Russia. 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) Article DOI: 10.1016/j.bmc.2017.09.028 BindingDB Entry DOI: 10.7270/Q2FT8PHZ
					More data for this Ligand-Target Pair
Acyl coenzyme A:cholesterol acyltransferase (Homo sapiens (Human))	BDBM50130915 (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)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Medical Sciences and Peking Union Medical College Curated by ChEMBL					Assay Description Inhibition of human CE1 using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition and measured after 10 min...				J Nat Prod 83: 489-496 (2020)
					More data for this Ligand-Target Pair
Acyl coenzyme A:cholesterol acyltransferase (Homo sapiens (Human))	BDBM50130915 (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)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1016/j.ejmech.2018.01.030 BindingDB Entry DOI: 10.7270/Q2542R46
					More data for this Ligand-Target Pair
Carboxylesterase (Sus scrofa)	BDBM50130915 (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)	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1016/j.bmc.2018.08.010 BindingDB Entry DOI: 10.7270/Q2RR21X9
					More data for this Ligand-Target Pair
Carboxylesterase (Sus scrofa)	BDBM50130915 (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)	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Ural Branch of Russian Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of porcine liver carboxylesterase using 4-NPA as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric a...				Bioorg Med Chem Lett 29: (2019) Article DOI: 10.1016/j.bmcl.2019.126716
					More data for this Ligand-Target Pair
Carboxylesterase (Sus scrofa)	BDBM50130915 (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)	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Postovsky Institute of Organic Synthesis, Urals Branch of Russian Academy of Sciences, Yekaterinburg 620990, Russia. 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) Article DOI: 10.1016/j.bmc.2017.05.045 BindingDB Entry DOI: 10.7270/Q2F76G21
					More data for this Ligand-Target Pair