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BDBM50108879 (2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide::(E)-alpha-Cyano-N,N-diethyl-3,4-dihydroxy-5-nitrocinnamamide::CHEMBL953::Comtess::ENTACAPONE::N,N-diethyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl) acrylamide

SMILES: CCN(CC)C(=O)C(=C\c1cc(O)c(O)c(c1)[N+]([O-])=O)\C#N

InChI Key: InChIKey=JRURYQJSLYLRLN-BJMVGYQFSA-N

Data: 5 IC50

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 5 hits for monomerid = 50108879   
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
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50108879
PNG
((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...)
Show SMILES CCN(CC)C(=O)C(=C\c1cc(O)c(O)c(c1)[N+]([O-])=O)\C#N
Show InChI InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+
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PubMed
n/an/a 12.8n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Catechol O-methyltransferase activity in rat brain


J Med Chem 45: 685-95 (2002)

More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50108879
PNG
((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...)
Show SMILES CCN(CC)C(=O)C(=C\c1cc(O)c(O)c(c1)[N+]([O-])=O)\C#N
Show InChI InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+
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PubMed
n/an/a 2.32E+6n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Catechol O-methyltransferase activity in rat liver


J Med Chem 45: 685-95 (2002)

More data for this
Ligand-Target Pair
Lanosterol synthase


(Rattus norvegicus)
BDBM50108879
PNG
((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...)
Show SMILES CCN(CC)C(=O)C(=C\c1cc(O)c(O)c(c1)[N+]([O-])=O)\C#N
Show InChI InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+
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PubMed
n/an/a 386n/an/an/an/an/an/a



Caprotec Bioanalytics GmbH

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged soluble COMT expressed in Escherichia coli BL21 using aesculetin as substrate after 60 mins by microplate ...


J Med Chem 59: 4664-75 (2016)

More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50108879
PNG
((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...)
Show SMILES CCN(CC)C(=O)C(=C\c1cc(O)c(O)c(c1)[N+]([O-])=O)\C#N
Show InChI InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+
PDB
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Article
PubMed
n/an/a 1.28E+4n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


Assay Description
Inhibitory activity against COMT in rat brain


J Med Chem 48: 8070-8 (2005)

More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50108879
PNG
((2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-d...)
Show SMILES CCN(CC)C(=O)C(=C\c1cc(O)c(O)c(c1)[N+]([O-])=O)\C#N
Show InChI InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+
PDB
MMDB

Reactome pathway
KEGG

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CHEMBL
DrugBank
KEGG
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 2.32E+3n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


Assay Description
Inhibitory activity against COMT in rat liver


J Med Chem 48: 8070-8 (2005)

More data for this
Ligand-Target Pair