BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 92 hits Enz. Inhib. hit(s) with Target = 'Catechol-O-methyltransferase' AND taxid = 10116   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50019329
PNG
(CHEMBL1089318)
Show SMILES Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(n1)-c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
1.5n/an/an/an/an/an/an/an/a



Takeda California Inc.

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of rat COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liquid scint...


Citation and Details
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50019331
PNG
(CHEMBL3289430)
Show SMILES Cc1nn(C)cc1-c1cc[nH]n1
Show InChI InChI=1S/C8H10N4/c1-6-7(5-12(2)11-6)8-3-4-9-10-8/h3-5H,1-2H3,(H,9,10)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
1.58E+5n/an/an/an/an/an/an/an/a



Takeda California Inc.

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of rat COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liquid scint...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50012672
PNG
(2-(5,6-Dihydroxy-1H-indol-3-yl)-ethyl-ammonium | 2...)
Show SMILES NCCc1c[nH]c2cc(O)c(O)cc12
Show InChI InChI=1S/C10H12N2O2/c11-2-1-6-5-12-8-4-10(14)9(13)3-7(6)8/h3-5,12-14H,1-2,11H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
PubMed
3.28E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Kinetic constants for the inactivation of Catechol O-methyltransferase by the compound


J Med Chem 25: 263-71 (1982)

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


(Rattus norvegicus (Rat))
BDBM50028545
PNG
(7-Methyl-1H-indole-5,6-diol | CHEMBL431031)
Show SMILES Cc1c(O)c(O)cc2cc[nH]c12
Show InChI InChI=1S/C9H9NO2/c1-5-8-6(2-3-10-8)4-7(11)9(5)12/h2-4,10-12H,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
1.14E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Kinetic constants for the inactivation of Catechol O-methyltransferase by the compound


J Med Chem 25: 263-71 (1982)

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


(Rattus norvegicus (Rat))
BDBM50028548
PNG
(1H-indole-5,6-diol | 5,6-dihydroxyindole | CHEMBL9...)
Show SMILES Oc1cc2cc[nH]c2cc1O
Show InChI InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
PubMed
3.46E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Kinetic constants for the inactivation of Catechol O-methyltransferase by the compound


J Med Chem 25: 263-71 (1982)

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


(Rattus norvegicus (Rat))
BDBM50028546
PNG
(4,7-Dimethyl-1H-indole-5,6-diol | CHEMBL90203)
Show SMILES Cc1c(O)c(O)c(C)c2[nH]ccc12
Show InChI InChI=1S/C10H11NO2/c1-5-7-3-4-11-8(7)6(2)10(13)9(5)12/h3-4,11-13H,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
7.26E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Kinetic constants for the inactivation of Catechol O-methyltransferase by the compound


J Med Chem 25: 263-71 (1982)

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


(Rattus norvegicus (Rat))
BDBM50028547
PNG
(4-Methyl-1H-indole-5,6-diol | CHEMBL90571)
Show SMILES Cc1c(O)c(O)cc2[nH]ccc12
Show InChI InChI=1S/C9H9NO2/c1-5-6-2-3-10-7(6)4-8(11)9(5)12/h2-4,10-12H,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
1.52E+7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Kinetic constants for the inactivation of Catechol O-methyltransferase by the compound


J Med Chem 25: 263-71 (1982)

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


(Rattus norvegicus (Rat))
BDBM50108877
PNG
((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone |...)
Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
PDB
PubMed
n/an/a 2.20n/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
3D
3D Structure (crystal)
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50108877
PNG
((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone |...)
Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
PDB
PubMed
n/an/a 2.20n/an/an/an/an/an/a



School of Medicine of University of Electronic Science and Technology of China

Curated by ChEMBL


Assay Description
Inhibition of rat COMT


Bioorg Med Chem 24: 1419-30 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50017865
PNG
(2,5-Bis-(3,4-dihydroxy-5-nitro-benzylidene)-cyclop...)
Show SMILES Oc1cc(\C=C2/CC\C(=C/c3cc(O)c(O)c(c3)[N+]([O-])=O)C2=O)cc(c1O)[N+]([O-])=O
Show InChI InChI=1S/C19H14N2O9/c22-15-7-9(5-13(18(15)25)20(27)28)3-11-1-2-12(17(11)24)4-10-6-14(21(29)30)19(26)16(23)8-10/h3-8,22-23,25-26H,1-2H2/b11-3+,12-4+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/a 3n/an/an/an/an/an/a



Orion Corporation Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.


J Med Chem 32: 841-6 (1989)

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


(Rattus norvegicus (Rat))
BDBM50108878
PNG
(1-(3,4-Dihydroxy-5-nitro-phenyl)-2-phenyl-ethanone...)
Show SMILES Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)Cc1ccccc1
Show InChI InChI=1S/C14H11NO5/c16-12(6-9-4-2-1-3-5-9)10-7-11(15(19)20)14(18)13(17)8-10/h1-5,7-8,17-18H,6H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
PubMed
n/an/a 3.70n/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
3D
3D Structure (docked)
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50017845
PNG
(3-(3,4-Dihydroxy-5-nitro-phenyl)-1-(3,4,5-trimetho...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)\C=C\c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C18H17NO8/c1-25-15-8-11(9-16(26-2)18(15)27-3)13(20)5-4-10-6-12(19(23)24)17(22)14(21)7-10/h4-9,21-22H,1-3H3/b5-4+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/a 5n/an/an/an/an/an/a



Orion Corporation Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.


J Med Chem 32: 841-6 (1989)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50017857
PNG
(3-(3,4-Dihydroxy-5-nitro-phenyl)-1-phenyl-propenon...)
Show SMILES Oc1cc(\C=C\C(=O)c2ccccc2)cc(c1O)[N+]([O-])=O
Show InChI InChI=1S/C15H11NO5/c17-13(11-4-2-1-3-5-11)7-6-10-8-12(16(20)21)15(19)14(18)9-10/h1-9,18-19H/b7-6+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/a 6n/an/an/an/an/an/a



Orion Corporation Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.


J Med Chem 32: 841-6 (1989)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM84475
PNG
(Bi-substrate Inhibitor, 1a)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)N(=O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H19N7O8/c20-16-12-17(23-6-22-16)25(7-24-12)19-15(30)14(29)11(34-19)2-1-3-21-18(31)9-4-8(26(32)33)5-10(27)13(9)28/h1-2,4-7,11,14-15,19,27-30H,3H2,(H,21,31)(H2,20,22,23)/b2-1+/t11-,14-,15-,19-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
UniChem

Similars

AffyNet 
MMDB
Article
PubMed
n/an/a 9n/an/an/an/an/a37



Laboratorium für Organische Chemie



Assay Description
The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...


Citation and Details
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50167083
PNG
(CHEMBL3800482)
Show SMILES Oc1cn(ccc1=O)-c1cc(ccn1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C16H10F3N3O2/c17-16(18,19)14-3-1-2-11(21-14)10-4-6-20-15(8-10)22-7-5-12(23)13(24)9-22/h1-9,24H
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 11n/an/an/an/an/an/a



Medicinal Chemistry, Merck& Co., Inc., West Point, PA, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat C-terminal His10-tagged MB-COMT transfected in Escherichia coli BL21-CodonPlus(DE3)-RIPL using SAM/dopamine as substrat...


Citation and Details
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50017846
PNG
(3,5-DINITROCATECHOL | 3,5-Dinitro-benzene-1,2-diol...)
Show SMILES Oc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
PDB
PubMed
n/an/a 12n/an/an/an/an/an/a



Orion Corporation Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.


J Med Chem 32: 841-6 (1989)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50017852
PNG
(4-(3,4-Dihydroxy-5-nitro-phenyl)-3-methyl-but-3-en...)
Show SMILES CC(=O)C(C)=Cc1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C11H11NO5/c1-6(7(2)13)3-8-4-9(12(16)17)11(15)10(14)5-8/h3-5,14-15H,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/a 12n/an/an/an/an/an/a



Orion Corporation Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.


J Med Chem 32: 841-6 (1989)

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

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
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))
BDBM50167086
PNG
(CHEMBL3798212)
Show SMILES CC(C)(C)c1nc(cs1)-c1ccnc(c1)-n1ccc(=O)c(O)c1
Show InChI InChI=1S/C17H17N3O2S/c1-17(2,3)16-19-12(10-23-16)11-4-6-18-15(8-11)20-7-5-13(21)14(22)9-20/h4-10,22H,1-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Medicinal Chemistry, Merck& Co., Inc., West Point, PA, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat C-terminal His10-tagged MB-COMT transfected in Escherichia coli BL21-CodonPlus(DE3)-RIPL using SAM/dopamine as substrat...


Citation and Details
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50167074
PNG
(CHEMBL3799913)
Show SMILES Oc1cn(ccc1=O)-c1cc(ccn1)-c1ccccc1
Show InChI InChI=1S/C16H12N2O2/c19-14-7-9-18(11-15(14)20)16-10-13(6-8-17-16)12-4-2-1-3-5-12/h1-11,20H
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Medicinal Chemistry, Merck& Co., Inc., West Point, PA, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat C-terminal His10-tagged MB-COMT transfected in Escherichia coli BL21-CodonPlus(DE3)-RIPL using SAM/dopamine as substrat...


Citation and Details
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50017844
PNG
(1-(3,4-Dihydroxy-5-nitro-phenyl)-ethanone | CHEMBL...)
Show SMILES CC(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C8H7NO5/c1-4(10)5-2-6(9(13)14)8(12)7(11)3-5/h2-3,11-12H,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
PubMed
n/an/a 16n/an/an/an/an/an/a



Orion Corporation Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.


J Med Chem 32: 841-6 (1989)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50086213
PNG
(CHEMBL3425734)
Show SMILES Oc1cn(ccc1=O)-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C17H13NO2/c19-16-9-10-18(12-17(16)20)15-8-4-7-14(11-15)13-5-2-1-3-6-13/h1-12,20H
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor pre...


Citation and Details
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50017848
PNG
(3-(3,4-Dihydroxy-5-nitro-benzylidene)-pentane-2,4-...)
Show SMILES CC(=O)C(=Cc1cc(O)c(O)c(c1)[N+]([O-])=O)C(C)=O
Show InChI InChI=1S/C12H11NO6/c1-6(14)9(7(2)15)3-8-4-10(13(18)19)12(17)11(16)5-8/h3-5,16-17H,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
PubMed
n/an/a 18n/an/an/an/an/an/a



Orion Corporation Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.


J Med Chem 32: 841-6 (1989)

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


(Rattus norvegicus (Rat))
BDBM50017861
PNG
(2-Cyano-3-(3,4-dihydroxy-5-nitro-phenyl)-N,N-dimet...)
Show SMILES CN(C)C(=O)C(=C\c1cc(O)c(O)c(c1)[N+]([O-])=O)\C#N
Show InChI InChI=1S/C12H11N3O5/c1-14(2)12(18)8(6-13)3-7-4-9(15(19)20)11(17)10(16)5-7/h3-5,16-17H,1-2H3/b8-3+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
PubMed
n/an/a 18n/an/an/an/an/an/a



Orion Corporation Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.


J Med Chem 32: 841-6 (1989)

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


(Rattus norvegicus (Rat))
BDBM50086214
PNG
(CHEMBL3425744)
Show SMILES OB(O)c1cn(cc(O)c1=O)-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C17H14BNO4/c20-16-11-19(10-15(17(16)21)18(22)23)14-8-4-7-13(9-14)12-5-2-1-3-6-12/h1-11,20,22-23H
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 19n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor pre...


Citation and Details
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50017866
PNG
(CHEMBL350927 | N-Adamantan-1-yl-3,4-dihydroxy-5-ni...)
Show SMILES Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C17H20N2O5/c20-14-5-12(4-13(15(14)21)19(23)24)16(22)18-17-6-9-1-10(7-17)3-11(2-9)8-17/h4-5,9-11,20-21H,1-3,6-8H2,(H,18,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

AffyNet 
PubMed
n/an/a 19n/an/an/an/an/an/a



Orion Corporation Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.


J Med Chem 32: 841-6 (1989)

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


(Rattus norvegicus (Rat))
BDBM50086210
PNG
(CHEMBL3425739)
Show SMILES OC(c1ccccc1)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1/C24H19NO3/c26-22-15-21(24(28)18-10-5-2-6-11-18)25(16-23(22)27)20-13-7-12-19(14-20)17-8-3-1-4-9-17/h1-16,24,27-28H
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 19n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor pre...


Citation and Details
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50017871
PNG
(2-(3,4-Dihydroxy-5-nitro-benzylidene)-malononitril...)
Show SMILES Oc1cc(C=C(C#N)C#N)cc(c1O)[N+]([O-])=O
Show InChI InChI=1S/C10H5N3O4/c11-4-7(5-12)1-6-2-8(13(16)17)10(15)9(14)3-6/h1-3,14-15H
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
PubMed
n/an/a 20n/an/an/an/an/an/a



Orion Corporation Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.


J Med Chem 32: 841-6 (1989)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM84476
PNG
(Bi-substrate Inhibitor, 1b)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)-c2ccc(F)cc2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C25H23FN6O6/c26-14-5-3-12(4-6-14)13-8-15(19(34)16(33)9-13)24(37)28-7-1-2-17-20(35)21(36)25(38-17)32-11-31-18-22(27)29-10-30-23(18)32/h1-6,8-11,17,20-21,25,33-36H,7H2,(H,28,37)(H2,27,29,30)/b2-1+/t17-,20-,21-,25-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 21n/an/an/an/an/a37



Laboratorium für Organische Chemie



Assay Description
The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...


Citation and Details
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM84477
PNG
(Bi-substrate Inhibitor, 1c)
Show SMILES Cc1ccc(cc1)-c1cc(O)c(O)c(c1)C(=O)NC\C=C\[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C26H26N6O6/c1-13-4-6-14(7-5-13)15-9-16(20(34)17(33)10-15)25(37)28-8-2-3-18-21(35)22(36)26(38-18)32-12-31-19-23(27)29-11-30-24(19)32/h2-7,9-12,18,21-22,26,33-36H,8H2,1H3,(H,28,37)(H2,27,29,30)/b3-2+/t18-,21-,22-,26-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 23n/an/an/an/an/a37



Laboratorium für Organische Chemie



Assay Description
The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...


Citation and Details
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM84478
PNG
(Bi-substrate Inhibitor, 1d)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)-c2ccncc2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C24H23N7O6/c25-21-17-22(29-10-28-21)31(11-30-17)24-20(35)19(34)16(37-24)2-1-5-27-23(36)14-8-13(9-15(32)18(14)33)12-3-6-26-7-4-12/h1-4,6-11,16,19-20,24,32-35H,5H2,(H,27,36)(H2,25,28,29)/b2-1+/t16-,19-,20-,24-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 23n/an/an/an/an/a37



Laboratorium für Organische Chemie



Assay Description
The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...


Citation and Details
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50004043
PNG
(3,4-Dihydroxy-5-Nitrobenzaldehyde (Rat) | 3,4-Dihy...)
Show SMILES Oc1cc(C=O)cc(c1O)[N+]([O-])=O
Show InChI InChI=1S/C7H5NO5/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-3,10-11H
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
PubMed
n/an/a 24n/an/an/an/an/an/a



Orion Corporation Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.


J Med Chem 32: 841-6 (1989)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50017867
PNG
(5-Chloro-3-nitro-benzene-1,2-diol | CHEMBL355017)
Show SMILES Oc1cc(Cl)cc(c1O)[N+]([O-])=O
Show InChI InChI=1S/C6H4ClNO4/c7-3-1-4(8(11)12)6(10)5(9)2-3/h1-2,9-10H
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

AffyNet 
PubMed
n/an/a 25n/an/an/an/an/an/a



Orion Corporation Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.


J Med Chem 32: 841-6 (1989)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM84479
PNG
(Bi-substrate Inhibitor, 1e)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)-c2nccs2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C22H21N7O6S/c23-18-14-19(27-8-26-18)29(9-28-14)22-17(33)16(32)13(35-22)2-1-3-24-20(34)11-6-10(7-12(30)15(11)31)21-25-4-5-36-21/h1-2,4-9,13,16-17,22,30-33H,3H2,(H,24,34)(H2,23,26,27)/b2-1+/t13-,16-,17-,22-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 27n/an/an/an/an/a37



Laboratorium für Organische Chemie



Assay Description
The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...


Citation and Details
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50167084
PNG
(CHEMBL3798524)
Show SMILES Oc1cn(ccc1=O)-c1cc(ccn1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H10Cl2N2O2/c17-12-2-1-10(7-13(12)18)11-3-5-19-16(8-11)20-6-4-14(21)15(22)9-20/h1-9,22H
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 27n/an/an/an/an/an/a



Medicinal Chemistry, Merck& Co., Inc., West Point, PA, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat C-terminal His10-tagged MB-COMT transfected in Escherichia coli BL21-CodonPlus(DE3)-RIPL using SAM/dopamine as substrat...


Citation and Details
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50167085
PNG
(CHEMBL3799623)
Show SMILES Oc1cn(ccc1=O)-c1cc(ccn1)-c1cnn(Cc2ccccc2)c1
Show InChI InChI=1S/C20H16N4O2/c25-18-7-9-23(14-19(18)26)20-10-16(6-8-21-20)17-11-22-24(13-17)12-15-4-2-1-3-5-15/h1-11,13-14,26H,12H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 28n/an/an/an/an/an/a



Medicinal Chemistry, Merck& Co., Inc., West Point, PA, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat C-terminal His10-tagged MB-COMT transfected in Escherichia coli BL21-CodonPlus(DE3)-RIPL using SAM/dopamine as substrat...


Citation and Details
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM84480
PNG
(Bi-substrate Inhibitor, 1f)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(Br)cc(O)c2O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H19BrN6O6/c20-8-4-9(13(28)10(27)5-8)18(31)22-3-1-2-11-14(29)15(30)19(32-11)26-7-25-12-16(21)23-6-24-17(12)26/h1-2,4-7,11,14-15,19,27-30H,3H2,(H,22,31)(H2,21,23,24)/b2-1+/t11-,14-,15-,19-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 28n/an/an/an/an/a37



Laboratorium für Organische Chemie



Assay Description
The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...


Citation and Details
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM84481
PNG
(Bi-substrate Inhibitor, 1g)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)-c2nc3ccccc3s2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C26H23N7O6S/c27-22-18-23(30-10-29-22)33(11-31-18)26-21(37)20(36)16(39-26)5-3-7-28-24(38)13-8-12(9-15(34)19(13)35)25-32-14-4-1-2-6-17(14)40-25/h1-6,8-11,16,20-21,26,34-37H,7H2,(H,28,38)(H2,27,29,30)/b5-3+/t16-,20-,21-,26-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 29n/an/an/an/an/a37



Laboratorium für Organische Chemie



Assay Description
The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...


Citation and Details
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM84482
PNG
(Bi-substrate Inhibitor, 1h)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)C#N)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H19N7O6/c21-6-9-4-10(14(29)11(28)5-9)19(32)23-3-1-2-12-15(30)16(31)20(33-12)27-8-26-13-17(22)24-7-25-18(13)27/h1-2,4-5,7-8,12,15-16,20,28-31H,3H2,(H,23,32)(H2,22,24,25)/b2-1+/t12-,15-,16-,20-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 29n/an/an/an/an/a37



Laboratorium für Organische Chemie



Assay Description
The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...


Citation and Details
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50017856
PNG
(3,4-Dihydroxy-5-nitro-benzonitrile | CHEMBL169891)
Show SMILES Oc1cc(cc(c1O)[N+]([O-])=O)C#N
Show InChI InChI=1S/C7H4N2O4/c8-3-4-1-5(9(12)13)7(11)6(10)2-4/h1-2,10-11H
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

AffyNet 
PubMed
n/an/a 30n/an/an/an/an/an/a



Orion Corporation Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.


J Med Chem 32: 841-6 (1989)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM84483
PNG
(Bi-substrate Inhibitor, 1i)
Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)C(=O)NC\C=C\[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C27H26N5O8/c1-13-4-6-14(7-5-13)20(34)15-9-16(21(35)17(33)10-15)25(38)29-8-2-3-18-22(36)23(37)27(39-18)40-12-32-19-24(28)30-11-31-26(19)40/h2-7,9-12,18,22-23,27,33,35-37H,8H2,1H3,(H,29,38)(H2,28,30,31)/b3-2+/t18-,22-,23-,27+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 34n/an/an/an/an/a37



Laboratorium für Organische Chemie



Assay Description
The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...


Citation and Details
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM84484
PNG
(Bi-substrate Inhibitor, 1j)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)C(F)(F)F)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H19F3N5O7/c21-20(22,23)8-4-9(13(30)10(29)5-8)17(33)25-3-1-2-11-14(31)15(32)19(34-11)35-7-28-12-16(24)26-6-27-18(12)35/h1-2,4-7,11,14-15,19,29-32H,3H2,(H,25,33)(H2,24,26,27)/b2-1+/t11-,14-,15-,19+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 35n/an/an/an/an/a37



Laboratorium für Organische Chemie



Assay Description
The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...


Citation and Details
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM84485
PNG
(Bi-substrate Inhibitor, 1k)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)C(=O)C(F)(F)F)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C21H19F3N5O8/c22-21(23,24)16(34)8-4-9(13(31)10(30)5-8)18(35)26-3-1-2-11-14(32)15(33)20(36-11)37-7-29-12-17(25)27-6-28-19(12)37/h1-2,4-7,11,14-15,20,30-33H,3H2,(H,26,35)(H2,25,27,28)/b2-1+/t11-,14-,15-,20+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 39n/an/an/an/an/a37



Laboratorium für Organische Chemie



Assay Description
The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...


Citation and Details
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM84486
PNG
(Bi-substrate Inhibitor, 1l)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)C(=O)c2ccncc2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C25H23N6O8/c26-22-17-24(30-10-29-22)39(11-31-17)25-21(36)20(35)16(38-25)2-1-5-28-23(37)14-8-13(9-15(32)19(14)34)18(33)12-3-6-27-7-4-12/h1-4,6-11,16,20-21,25,32,34-36H,5H2,(H,28,37)(H2,26,29,30)/b2-1+/t16-,20-,21-,25+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 42n/an/an/an/an/a37



Laboratorium für Organische Chemie



Assay Description
The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...


Citation and Details
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM84487
PNG
(Bi-substrate Inhibitor, 1m)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(Cl)cc(O)c2O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H19ClN5O7/c20-8-4-9(13(27)10(26)5-8)17(30)22-3-1-2-11-14(28)15(29)19(31-11)32-7-25-12-16(21)23-6-24-18(12)32/h1-2,4-7,11,14-15,19,26-29H,3H2,(H,22,30)(H2,21,23,24)/b2-1+/t11-,14-,15-,19+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 44n/an/an/an/an/a37



Laboratorium für Organische Chemie



Assay Description
The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...


Citation and Details
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50017870
PNG
(2-Cyano-3-(3,4-dihydroxy-5-nitro-phenyl)-acrylic a...)
Show SMILES CCOC(=O)C(=C\c1cc(O)c(O)c(c1)[N+]([O-])=O)\C#N
Show InChI InChI=1S/C12H10N2O6/c1-2-20-12(17)8(6-13)3-7-4-9(14(18)19)11(16)10(15)5-7/h3-5,15-16H,2H2,1H3/b8-3+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
PubMed
n/an/a 50n/an/an/an/an/an/a



Orion Corporation Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.


J Med Chem 32: 841-6 (1989)

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


(Rattus norvegicus (Rat))
BDBM50086211
PNG
(CHEMBL3425738)
Show SMILES CC(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1/C19H17NO3/c1-13(21)17-11-18(22)19(23)12-20(17)16-9-5-8-15(10-16)14-6-3-2-4-7-14/h2-13,21,23H,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 57n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor pre...


Citation and Details
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50086212
PNG
(CHEMBL3425737)
Show SMILES CC(C)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C20H19NO2/c1-14(2)18-12-19(22)20(23)13-21(18)17-10-6-9-16(11-17)15-7-4-3-5-8-15/h3-14,23H,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 77n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor pre...


Citation and Details
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM84488
PNG
(Bi-substrate Inhibitor, 1n)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)C(=O)C2CCCCC2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C26H30N5O8/c27-23-18-25(30-11-29-23)39(12-31-18)26-22(36)21(35)17(38-26)7-4-8-28-24(37)15-9-14(10-16(32)20(15)34)19(33)13-5-2-1-3-6-13/h4,7,9-13,17,21-22,26,32,34-36H,1-3,5-6,8H2,(H,28,37)(H2,27,29,30)/b7-4+/t17-,21-,22-,26+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 83n/an/an/an/an/a37



Laboratorium für Organische Chemie



Assay Description
The binding affinity of the inhibitors towards Catechol O-methyltransferase in the presence of Mg2+ ions were determined by using a radiochemical ass...


Citation and Details
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50086211
PNG
(CHEMBL3425738)
Show SMILES CC(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1/C19H17NO3/c1-13(21)17-11-18(22)19(23)12-20(17)16-9-5-8-15(10-16)14-6-3-2-4-7-14/h2-13,21,23H,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 85n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor pre...


Citation and Details
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 92 total )  |  Next  |  Last  >>
Jump to: