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Compile Data Set for Download or QSAR

Found 178 hits Enz. Inhib. hit(s) with Target = 'Catechol O-methyltransferase'   
Target/Host
(Institution)
LigandTarget/Host
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 (MB-COMT)


(Homo sapiens (Human))
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
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1n/an/an/an/an/an/an/an/a



Takeda California Inc.

Curated by ChEMBL


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


J Med Chem 57: 5459-63 (2014)

More data for this
Ligand-Target Pair
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
BDBM50315227
PNG
(CHEMBL1091204 | Isopropyl-3-chloro-5,6-dihydroxy-7...)
Show SMILES CC(C)OC(=O)c1sc2c(c(O)c(O)cc2c1Cl)[N+]([O-])=O
Show InChI InChI=1S/C12H10ClNO6S/c1-4(2)20-12(17)11-7(13)5-3-6(15)9(16)8(14(18)19)10(5)21-11/h3-4,15-16H,1-2H3
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1.10n/an/an/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COMT by microplate screening assay


Bioorg Med Chem Lett 20: 2614-6 (2010)

More data for this
Ligand-Target Pair
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
BDBM50315228
PNG
(Butyl-3-chloro-5,6-dihydroxy-7-nitrobenzo[b]thioph...)
Show SMILES CCCCOC(=O)c1sc2c(c(O)c(O)cc2c1Cl)[N+]([O-])=O
Show InChI InChI=1S/C13H12ClNO6S/c1-2-3-4-21-13(18)12-8(14)6-5-7(16)10(17)9(15(19)20)11(6)22-12/h5,16-17H,2-4H2,1H3
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1.30n/an/an/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COMT by microplate screening assay


Bioorg Med Chem Lett 20: 2614-6 (2010)

More data for this
Ligand-Target Pair
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
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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...


J Med Chem 57: 5459-63 (2014)

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


(Mus musculus)
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
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1.5n/an/an/an/an/an/an/an/a



Takeda California Inc.

Curated by ChEMBL


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


J Med Chem 57: 5459-63 (2014)

More data for this
Ligand-Target Pair
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
BDBM50315220
PNG
((2-oxo-1,3-dioxol-4-yl)methyl 3-chloro-5,6-dihydro...)
Show SMILES Oc1cc2c(Cl)c(sc2c(c1O)[N+]([O-])=O)C(=O)OCc1coc(=O)o1
Show InChI InChI=1S/C13H6ClNO9S/c14-7-5-1-6(16)9(17)8(15(20)21)10(5)25-11(7)12(18)22-2-4-3-23-13(19)24-4/h1,3,16-17H,2H2
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1.60n/an/an/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COMT by microplate screening assay


Bioorg Med Chem Lett 20: 2614-6 (2010)

More data for this
Ligand-Target Pair
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
BDBM50315230
PNG
(CHEMBL1089504 | Methyl-3-chloro-5,6-dihydroxy-7-ni...)
Show SMILES COC(=O)c1sc2c(c(O)c(O)cc2c1Cl)[N+]([O-])=O
Show InChI InChI=1S/C10H6ClNO6S/c1-18-10(15)9-5(11)3-2-4(13)7(14)6(12(16)17)8(3)19-9/h2,13-14H,1H3
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2.20n/an/an/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COMT by microplate screening assay


Bioorg Med Chem Lett 20: 2614-6 (2010)

More data for this
Ligand-Target Pair
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
BDBM50315221
PNG
((2-amino-3-methylbutanoyloxy)methyl 3-chloro-5,6-d...)
Show SMILES CC(C)C(N)C(=O)OCOC(=O)c1sc2c(c(O)c(O)cc2c1Cl)[N+]([O-])=O
Show InChI InChI=1S/C15H15ClN2O8S/c1-5(2)9(17)14(21)25-4-26-15(22)13-8(16)6-3-7(19)11(20)10(18(23)24)12(6)27-13/h3,5,9,19-20H,4,17H2,1-2H3
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6n/an/an/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COMT by microplate screening assay


Bioorg Med Chem Lett 20: 2614-6 (2010)

More data for this
Ligand-Target Pair
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
BDBM50315229
PNG
(CHEMBL1089505 | Propyl-3-chloro-5,6-dihydroxy-7-ni...)
Show SMILES CCCOC(=O)c1sc2c(c(O)c(O)cc2c1Cl)[N+]([O-])=O
Show InChI InChI=1S/C12H10ClNO6S/c1-2-3-20-12(17)11-7(13)5-4-6(15)9(16)8(14(18)19)10(5)21-11/h4,15-16H,2-3H2,1H3
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9.20n/an/an/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COMT by microplate screening assay


Bioorg Med Chem Lett 20: 2614-6 (2010)

More data for this
Ligand-Target Pair
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
BDBM50315226
PNG
(Benzyl-3-chloro-5,6-dihydroxy-7-nitrobenzo[b]thiop...)
Show SMILES Oc1cc2c(Cl)c(sc2c(c1O)[N+]([O-])=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C16H10ClNO6S/c17-11-9-6-10(19)13(20)12(18(22)23)14(9)25-15(11)16(21)24-7-8-4-2-1-3-5-8/h1-6,19-20H,7H2
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10.2n/an/an/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COMT by microplate screening assay


Bioorg Med Chem Lett 20: 2614-6 (2010)

More data for this
Ligand-Target Pair
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
BDBM50315223
PNG
(Butyryloxymethyl-3-chloro-5,6-dihydroxy-7-nitroben...)
Show SMILES CCCC(=O)OCOC(=O)c1sc2c(c(O)c(O)cc2c1Cl)[N+]([O-])=O
Show InChI InChI=1S/C14H12ClNO8S/c1-2-3-8(18)23-5-24-14(20)13-9(15)6-4-7(17)11(19)10(16(21)22)12(6)25-13/h4,17,19H,2-3,5H2,1H3
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10.6n/an/an/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COMT by microplate screening assay


Bioorg Med Chem Lett 20: 2614-6 (2010)

More data for this
Ligand-Target Pair
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
BDBM50315222
PNG
(1-(Butyryloxy)ethyl-3-chloro-5,6-dihydroxy-7-nitro...)
Show SMILES CCCC(=O)OC(C)OC(=O)c1sc2c(c(O)c(O)cc2c1Cl)[N+]([O-])=O
Show InChI InChI=1S/C15H14ClNO8S/c1-3-4-9(19)24-6(2)25-15(21)14-10(16)7-5-8(18)12(20)11(17(22)23)13(7)26-14/h5-6,18,20H,3-4H2,1-2H3
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16.6n/an/an/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COMT by microplate screening assay


Bioorg Med Chem Lett 20: 2614-6 (2010)

More data for this
Ligand-Target Pair
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
BDBM50315225
PNG
(CHEMBL1089537 | Isobutyryloxymethyl-3-chloro-5,6-d...)
Show SMILES CC(C)C(=O)OCOC(=O)c1sc2c(c(O)c(O)cc2c1Cl)[N+]([O-])=O
Show InChI InChI=1S/C14H12ClNO8S/c1-5(2)13(19)23-4-24-14(20)12-8(15)6-3-7(17)10(18)9(16(21)22)11(6)25-12/h3,5,17-18H,4H2,1-2H3
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17n/an/an/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COMT by microplate screening assay


Bioorg Med Chem Lett 20: 2614-6 (2010)

More data for this
Ligand-Target Pair
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
BDBM50315224
PNG
(1-(Isobutyryloxy)ethyl-3-chloro-5,6-dihydroxy-7-ni...)
Show SMILES CC(C)C(=O)OC(C)OC(=O)c1sc2c(c(O)c(O)cc2c1Cl)[N+]([O-])=O
Show InChI InChI=1S/C15H14ClNO8S/c1-5(2)14(20)24-6(3)25-15(21)13-9(16)7-4-8(18)11(19)10(17(22)23)12(7)26-13/h4-6,18-19H,1-3H3
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17n/an/an/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COMT by microplate screening assay


Bioorg Med Chem Lett 20: 2614-6 (2010)

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


(Sus scrofa)
BDBM50058814
PNG
(CHEMBL63052 | N,N'-1,3-Propanediylbis(3,4-dihydrox...)
Show SMILES Oc1ccc(cc1O)C(=O)NCCCNC(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C17H18N2O6/c20-12-4-2-10(8-14(12)22)16(24)18-6-1-7-19-17(25)11-3-5-13(21)15(23)9-11/h2-5,8-9,20-23H,1,6-7H2,(H,18,24)(H,19,25)
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300n/an/an/an/an/an/an/an/a



University of Otago

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Catechol-O-methyltransferase from porcine liver; Competitive mode of inhibition


J Med Chem 40: 2035-9 (1997)

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


(Sus scrofa)
BDBM50058813
PNG
(3,4,5-Trihydroxy-N-propyl-benzamide | CHEMBL64275)
Show SMILES CCCNC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C10H13NO4/c1-2-3-11-10(15)6-4-7(12)9(14)8(13)5-6/h4-5,12-14H,2-3H2,1H3,(H,11,15)
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500n/an/an/an/an/an/an/an/a



University of Otago

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Catechol-O-methyltransferase from porcine liver; Competitive mode of inhibition


J Med Chem 40: 2035-9 (1997)

More data for this
Ligand-Target Pair
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
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)
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6.30E+3n/an/an/an/an/an/an/an/a



Takeda California Inc.

Curated by ChEMBL


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


J Med Chem 57: 5459-63 (2014)

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


(Sus scrofa)
BDBM50058812
PNG
(CHEMBL302625 | N,N'-1,3-Propanediylbis(3,4,5-trihy...)
Show SMILES Oc1cc(cc(O)c1O)C(=O)NCCCNC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C17H18N2O8/c20-10-4-8(5-11(21)14(10)24)16(26)18-2-1-3-19-17(27)9-6-12(22)15(25)13(23)7-9/h4-7,20-25H,1-3H2,(H,18,26)(H,19,27)
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6.60E+3n/an/an/an/an/an/an/an/a



University of Otago

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Catechol-O-methyltransferase from porcine liver; Uncompetitive mode of inhibition


J Med Chem 40: 2035-9 (1997)

More data for this
Ligand-Target Pair
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
BDBM50019333
PNG
(CHEMBL3289432)
Show SMILES Cc1nc(C)c(s1)-c1cc[nH]n1
Show InChI InChI=1S/C8H9N3S/c1-5-8(12-6(2)10-5)7-3-4-9-11-7/h3-4H,1-2H3,(H,9,11)
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7.90E+3n/an/an/an/an/an/an/an/a



Takeda California Inc.

Curated by ChEMBL


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


J Med Chem 57: 5459-63 (2014)

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


(Sus scrofa)
BDBM50004044
PNG
(3-Hydroxy-4-methoxy-5-nitro-benzaldehyde | CHEMBL8...)
Show SMILES COc1c(O)cc(C=O)cc1[N+]([O-])=O
Show InChI InChI=1S/C8H7NO5/c1-14-8-6(9(12)13)2-5(4-10)3-7(8)11/h2-4,11H,1H3
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1.35E+4n/an/an/an/an/an/an/an/a



Instituto de Química Orgánica General (CSIC)

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of Catechol O-methyltransferase with variable AdoMet and saturating catechol as substrate (mixed inh...


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


(Sus scrofa)
BDBM50004044
PNG
(3-Hydroxy-4-methoxy-5-nitro-benzaldehyde | CHEMBL8...)
Show SMILES COc1c(O)cc(C=O)cc1[N+]([O-])=O
Show InChI InChI=1S/C8H7NO5/c1-14-8-6(9(12)13)2-5(4-10)3-7(8)11/h2-4,11H,1H3
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1.72E+4n/an/an/an/an/an/an/an/a



Instituto de Química Orgánica General (CSIC)

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of Catechol O-methyltransferase with saturating AdoMet and variable catechol as substrate (noncompet...


Citation and Details
More data for this
Ligand-Target Pair
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
BDBM50019332
PNG
(CHEMBL3289431)
Show SMILES Cn1nccc1-c1cc[nH]n1
Show InChI InChI=1S/C7H8N4/c1-11-7(3-5-9-11)6-2-4-8-10-6/h2-5H,1H3,(H,8,10)
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2.50E+4n/an/an/an/an/an/an/an/a



Takeda California Inc.

Curated by ChEMBL


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


J Med Chem 57: 5459-63 (2014)

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


(Sus scrofa)
BDBM50058815
PNG
(CHEMBL264858 | N,N'-1,5-Pentanediylbis(3,4,5-trihy...)
Show SMILES Oc1cc(cc(O)c1O)C(=O)NCCCCCNC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C19H22N2O8/c22-12-6-10(7-13(23)16(12)26)18(28)20-4-2-1-3-5-21-19(29)11-8-14(24)17(27)15(25)9-11/h6-9,22-27H,1-5H2,(H,20,28)(H,21,29)
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2.67E+4n/an/an/an/an/an/an/an/a



University of Otago

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Catechol-O-methyltransferase from porcine liver; Uncompetitive mode of inhibition


J Med Chem 40: 2035-9 (1997)

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


(Sus scrofa)
BDBM50058811
PNG
(CHEMBL60350 | N,N'-1,6-Hexanediylbis(3,4,5-trihydr...)
Show SMILES Oc1cc(cc(O)c1O)C(=O)NCCCCCCNC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C20H24N2O8/c23-13-7-11(8-14(24)17(13)27)19(29)21-5-3-1-2-4-6-22-20(30)12-9-15(25)18(28)16(26)10-12/h7-10,23-28H,1-6H2,(H,21,29)(H,22,30)
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3.50E+4n/an/an/an/an/an/an/an/a



University of Otago

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Catechol-O-methyltransferase from porcine liver; Uncompetitive mode of inhibition


J Med Chem 40: 2035-9 (1997)

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


(Mus musculus)
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)
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6.30E+4n/an/an/an/an/an/an/an/a



Takeda California Inc.

Curated by ChEMBL


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


J Med Chem 57: 5459-63 (2014)

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


(Sus scrofa)
BDBM50058816
PNG
(CHEMBL292067 | N,N'-1,2-Ethanediylbis(3,4,5-trihyd...)
Show SMILES Oc1cc(cc(O)c1O)C(=O)NCCNC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C16H16N2O8/c19-9-3-7(4-10(20)13(9)23)15(25)17-1-2-18-16(26)8-5-11(21)14(24)12(22)6-8/h3-6,19-24H,1-2H2,(H,17,25)(H,18,26)
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1.36E+5n/an/an/an/an/an/an/an/a



University of Otago

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Catechol-O-methyltransferase from porcine liver; Uncompetitive mode of inhibition


J Med Chem 40: 2035-9 (1997)

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)
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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...


J Med Chem 57: 5459-63 (2014)

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


(Homo sapiens (Human))
BDBM50019330
PNG
(CHEMBL3289429)
Show SMILES Cc1nc(c(s1)-c1nc[nH]n1)C(F)(F)F
Show InChI InChI=1S/C7H5F3N4S/c1-3-13-5(7(8,9)10)4(15-3)6-11-2-12-14-6/h2H,1H3,(H,11,12,14)
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2.51E+5n/an/an/an/an/an/an/an/a



Takeda California Inc.

Curated by ChEMBL


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


J Med Chem 57: 5459-63 (2014)

More data for this
Ligand-Target Pair
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
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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


Citation and Details
More data for this
Ligand-Target Pair
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
BDBM50367029
PNG
(CHEMBL553016)
Show SMILES COc1ccc(cc1CC[S+](C)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)CN(C)Cc1ccccc1
Show InChI InChI=1S/C30H39N6O6S/c1-35(14-19-7-5-4-6-8-19)15-22(37)20-9-10-23(40-2)21(13-20)11-12-43(3)41-16-24-26(38)27(39)30(42-24)36-18-34-25-28(31)32-17-33-29(25)36/h4-10,13,17-18,22,24,26-27,30,37-39H,11-12,14-16H2,1-3H3,(H2,31,32,33)/q+1/t22?,24-,26-,27-,30-,43?/m1/s1
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5.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Catechol O-methyltransferase using radiochemical assay


Citation and Details
More data for this
Ligand-Target Pair
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
BDBM50367031
PNG
(CHEMBL557014)
Show SMILES COc1ccccc1CC[S+](C)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C20H26N5O5S/c1-28-13-6-4-3-5-12(13)7-8-31(2)29-9-14-16(26)17(27)20(30-14)25-11-24-15-18(21)22-10-23-19(15)25/h3-6,10-11,14,16-17,20,26-27H,7-9H2,1-2H3,(H2,21,22,23)/q+1/t14-,16-,17-,20-,31?/m1/s1
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8.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Catechol O-methyltransferase using radiochemical assay


Citation and Details
More data for this
Ligand-Target Pair
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
BDBM50367030
PNG
(CHEMBL539878)
Show SMILES C[S+](CCc1ccccc1)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C19H24N5O4S/c1-29(8-7-12-5-3-2-4-6-12)27-9-13-15(25)16(26)19(28-13)24-11-23-14-17(20)21-10-22-18(14)24/h2-6,10-11,13,15-16,19,25-26H,7-9H2,1H3,(H2,20,21,22)/q+1/t13-,15-,16-,19-,29?/m1/s1
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8.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Catechol O-methyltransferase using radiochemical assay


Citation and Details
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
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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


Citation and Details
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
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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


Citation and Details
More data for this
Ligand-Target Pair
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
BDBM22111
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
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>5.40E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Catechol O-methyltransferase using radiochemical assay


Citation and Details
More data for this
Ligand-Target Pair
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
BDBM50367028
PNG
(CHEMBL553200)
Show SMILES COc1ccccc1CC[S+](C)CCC(N)C(O)=O
Show InChI InChI=1S/C14H21NO3S/c1-18-13-6-4-3-5-11(13)7-9-19(2)10-8-12(15)14(16)17/h3-6,12H,7-10,15H2,1-2H3/p+1
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5.80E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Catechol O-methyltransferase using radiochemical assay


Citation and Details
More data for this
Ligand-Target Pair
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
BDBM50366942
PNG
(CHEMBL540135)
Show SMILES C[S+](C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H18N5O3S/c1-21(2)3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,3H2,1-2H3,(H2,13,14,15)/q+1/t6-,8-,9-,12-/m1/s1
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6.00E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Catechol O-methyltransferase using radiochemical assay


Citation and Details
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
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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


Citation and Details
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
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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


Citation and Details
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
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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


Citation and Details
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
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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


Citation and Details
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+
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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.


Citation and Details
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
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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


Citation and Details
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+
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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.


Citation and Details
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+
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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.


Citation and Details
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
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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...


Chembiochem 5: 1270-4 (2004)

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

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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...


Bioorg Med Chem Lett 26: 2952-2956 (2016)

More data for this
Ligand-Target Pair
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

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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.


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

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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.


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

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Department of Research & Development

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
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