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Found 17 hits Enz. Inhib. hit(s) with Target = 'Catechol O-methyltransferase' AND taxid = 9823   
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


(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)
MMDB

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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


Citation and Details
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


Citation and Details
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


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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1.35E+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...


J Med Chem 35: 4584-8 (1993)

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...


J Med Chem 35: 4584-8 (1993)

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


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
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


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


(Sus scrofa)
BDBM50004049
PNG
(3,4-Dihydroxy-2-nitro-benzaldehyde | CHEMBL139882)
Show SMILES Oc1ccc(C=O)c(c1O)[N+]([O-])=O
Show InChI InChI=1S/C7H5NO5/c9-3-4-1-2-5(10)7(11)6(4)8(12)13/h1-3,10-11H
MMDB

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n/an/a 1.50E+3n/an/an/an/an/an/a



Instituto de Química Orgánica General (CSIC)

Curated by ChEMBL


Assay Description
In vitro inhibition of Catechol-O-methyltransferase (COMT) from isolated partially purified pig liver enzyme


J Med Chem 35: 4584-8 (1993)

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


(Sus scrofa)
BDBM50004045
PNG
(2,3-Dihydroxy-4-nitro-benzaldehyde | CHEMBL357072)
Show SMILES Oc1c(O)c(ccc1C=O)[N+]([O-])=O
Show InChI InChI=1S/C7H5NO5/c9-3-4-1-2-5(8(12)13)7(11)6(4)10/h1-3,10-11H
MMDB

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n/an/a 1.50E+3n/an/an/an/an/an/a



Instituto de Química Orgánica General (CSIC)

Curated by ChEMBL


Assay Description
In vitro inhibition of Catechol-O-methyltransferase (COMT) from isolated partially purified pig liver enzyme


J Med Chem 35: 4584-8 (1993)

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


(Sus scrofa)
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
MMDB

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n/an/a 2.00E+3n/an/an/an/an/an/a



Instituto de Química Orgánica General (CSIC)

Curated by ChEMBL


Assay Description
In vitro inhibition of Catechol-O-methyltransferase (COMT) from isolated partially purified pig liver enzyme


J Med Chem 35: 4584-8 (1993)

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


(Sus scrofa)
BDBM50004047
PNG
(2,3-Dihydroxy-5-nitro-benzaldehyde | CHEMBL141858)
Show SMILES Oc1cc(cc(C=O)c1O)[N+]([O-])=O
Show InChI InChI=1S/C7H5NO5/c9-3-4-1-5(8(12)13)2-6(10)7(4)11/h1-3,10-11H
MMDB

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n/an/a 2.10E+3n/an/an/an/an/an/a



Instituto de Química Orgánica General (CSIC)

Curated by ChEMBL


Assay Description
In vitro inhibition of Catechol-O-methyltransferase (COMT) from isolated partially purified pig liver enzyme


J Med Chem 35: 4584-8 (1993)

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


(Sus scrofa)
BDBM50004048
PNG
(4,5-Dihydroxy-2-nitro-benzaldehyde | CHEMBL142876)
Show SMILES Oc1cc(C=O)c(cc1O)[N+]([O-])=O
Show InChI InChI=1S/C7H5NO5/c9-3-4-1-6(10)7(11)2-5(4)8(12)13/h1-3,10-11H
MMDB

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n/an/a 8.50E+3n/an/an/an/an/an/a



Instituto de Química Orgánica General (CSIC)

Curated by ChEMBL


Assay Description
In vitro inhibition of Catechol-O-methyltransferase (COMT) from isolated partially purified pig liver enzyme


J Med Chem 35: 4584-8 (1993)

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


(Sus scrofa)
BDBM50004046
PNG
(2,3-Dihydroxy-6-nitro-benzaldehyde | CHEMBL334706)
Show SMILES Oc1ccc(c(C=O)c1O)[N+]([O-])=O
Show InChI InChI=1S/C7H5NO5/c9-3-4-5(8(12)13)1-2-6(10)7(4)11/h1-3,10-11H
MMDB

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n/an/a 1.00E+4n/an/an/an/an/an/a



Instituto de Química Orgánica General (CSIC)

Curated by ChEMBL


Assay Description
In vitro inhibition of Catechol-O-methyltransferase (COMT) from isolated partially purified pig liver enzyme


J Med Chem 35: 4584-8 (1993)

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
MMDB

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n/an/a 3.40E+4n/an/an/an/an/an/a



Instituto de Química Orgánica General (CSIC)

Curated by ChEMBL


Assay Description
In vitro inhibition of Catechol-O-methyltransferase (COMT) from isolated partially purified pig liver enzyme


J Med Chem 35: 4584-8 (1993)

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


(Sus scrofa)
BDBM50367124
PNG
(CHEMBL606327)
Show SMILES C[S+](CCCc1c[nH]c2ccccc12)C[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C22H27N6O3S/c1-32(8-4-5-13-9-24-15-7-3-2-6-14(13)15)10-16-18(29)19(30)22(31-16)28-12-27-17-20(23)25-11-26-21(17)28/h2-3,6-7,9,11-12,16,18-19,22,24,29-30H,4-5,8,10H2,1H3,(H2,23,25,26)/q+1/t16-,18-,19-,22?,32?/m1/s1
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n/an/a>1.00E+7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against catechol O-methyltransferase


J Med Chem 26: 1470-7 (1983)

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


(Sus scrofa)
BDBM50367125
PNG
(CHEMBL3085550)
Show SMILES [O-][Cl](=O)(=O)=O.C[S+](CCCCc1c[nH]c2ccccc12)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C23H29N6O3S.ClHO4/c1-33(9-5-4-6-14-10-25-16-8-3-2-7-15(14)16)11-17-19(30)20(31)23(32-17)29-13-28-18-21(24)26-12-27-22(18)29;2-1(3,4)5/h2-3,7-8,10,12-13,17,19-20,23,25,30-31H,4-6,9,11H2,1H3,(H2,24,26,27);(H,2,3,4,5)/q+1;/p-1/t17-,19-,20-,23-,33?;/m1./s1
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n/an/a 1.00E+7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against catechol O-methyltransferase


J Med Chem 26: 1470-7 (1983)

More data for this
Ligand-Target Pair