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Compile Data Set for Download or QSAR

Found 69 hits Enz. Inhib. hit(s) with Target = 'Catechol O-methyltransferase' AND taxid = 9606   
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 (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...


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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...


Citation and Details
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...


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...


Citation and Details
More data for this
Ligand-Target Pair
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...


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


J Med Chem 24: 1271-7 (1982)

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


J Med Chem 24: 1271-7 (1982)

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


J Med Chem 24: 1271-7 (1982)

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


J Med Chem 24: 1271-7 (1982)

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


J Med Chem 24: 1271-7 (1982)

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


J Med Chem 24: 1271-7 (1982)

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


( Homo sapiens (Human))
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
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n/an/a 47n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...


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


( Homo sapiens (Human))
BDBM50086220
PNG
(CHEMBL3425735)
Show SMILES Cc1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C18H15NO2/c1-13-10-17(20)18(21)12-19(13)16-9-5-8-15(11-16)14-6-3-2-4-7-14/h2-12,21H,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...


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


( Homo sapiens (Human))
BDBM50086218
PNG
(CHEMBL3425740)
Show SMILES CCCC(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1/C21H21NO3/c1-2-7-19(23)18-13-20(24)21(25)14-22(18)17-11-6-10-16(12-17)15-8-4-3-5-9-15/h3-6,8-14,19,23,25H,2,7H2,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...


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


( Homo sapiens (Human))
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
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...


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


( Homo sapiens (Human))
BDBM50086219
PNG
(CHEMBL3425736)
Show SMILES Oc1cn(-c2cccc(c2)-c2ccccc2)c(cc1=O)-c1ccccc1
Show InChI InChI=1S/C23H17NO2/c25-22-15-21(18-10-5-2-6-11-18)24(16-23(22)26)20-13-7-12-19(14-20)17-8-3-1-4-9-17/h1-16,26H
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...


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


( Homo sapiens (Human))
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
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n/an/a 88n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...


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


( Homo sapiens (Human))
BDBM206347
PNG
(US9260413, Example 5)
Show SMILES COc1ccc(Oc2cccc(c2)-c2ncc(O)c(=O)n2C)cc1
Show InChI InChI=1S/C18H16N2O4/c1-20-17(19-11-16(21)18(20)22)12-4-3-5-15(10-12)24-14-8-6-13(23-2)7-9-14/h3-11,21H,1-2H3
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n/an/a 93n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To determine IC50 values in the fluorescence polarization assay, solutions of test compounds were prepared and preincubated with COMT enzyme as state...


US Patent US9260413 (2016)

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


( Homo sapiens (Human))
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
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...


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


( Homo sapiens (Human))
BDBM50086221
PNG
(CHEMBL3425733)
Show SMILES OCc1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C18H15NO3/c20-12-16-10-17(21)18(22)11-19(16)15-8-4-7-14(9-15)13-5-2-1-3-6-13/h1-11,20,22H,12H2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...


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


( Homo sapiens (Human))
BDBM50086222
PNG
(CHEMBL3425732)
Show SMILES OCc1cc(=O)c(O)cn1-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C18H15NO3/c20-12-16-10-17(21)18(22)11-19(16)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-11,20,22H,12H2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...


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


( Homo sapiens (Human))
BDBM50086223
PNG
(CHEMBL3425731)
Show SMILES CCCCc1ccc(cc1)-n1cc(O)c(=O)cc1CO
Show InChI InChI=1S/C16H19NO3/c1-2-3-4-12-5-7-13(8-6-12)17-10-16(20)15(19)9-14(17)11-18/h5-10,18,20H,2-4,11H2,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...


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


( Homo sapiens (Human))
BDBM50086215
PNG
(CHEMBL3425743 | US9260413, Example 3)
Show SMILES Cn1c(ncc(O)c1=O)-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C17H14N2O2/c1-19-16(18-11-15(20)17(19)21)14-9-5-8-13(10-14)12-6-3-2-4-7-12/h2-11,20H,1H3
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n/an/a 170n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To determine IC50 values in the fluorescence polarization assay, solutions of test compounds were prepared and preincubated with COMT enzyme as state...


US Patent US9260413 (2016)

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


( Homo sapiens (Human))
BDBM50086215
PNG
(CHEMBL3425743 | US9260413, Example 3)
Show SMILES Cn1c(ncc(O)c1=O)-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C17H14N2O2/c1-19-16(18-11-15(20)17(19)21)14-9-5-8-13(10-14)12-6-3-2-4-7-12/h2-11,20H,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...


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


( Homo sapiens (Human))
BDBM206346
PNG
(US9260413, Example 1)
Show SMILES Cn1c(ncc(O)c1=O)-c1ccc(Cl)c(c1)C(F)(F)F
Show InChI InChI=1S/C12H8ClF3N2O2/c1-18-10(17-5-9(19)11(18)20)6-2-3-8(13)7(4-6)12(14,15)16/h2-5,19H,1H3
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n/an/a 180n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To determine IC50 values in the fluorescence polarization assay, solutions of test compounds were prepared and preincubated with COMT enzyme as state...


US Patent US9260413 (2016)

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


( Homo sapiens (Human))
BDBM50086217
PNG
(CHEMBL3425741)
Show SMILES CC(C)C(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1/C21H21NO3/c1-14(2)21(25)18-12-19(23)20(24)13-22(18)17-10-6-9-16(11-17)15-7-4-3-5-8-15/h3-14,21,24-25H,1-2H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...


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


( Homo sapiens (Human))
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
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n/an/a 200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...


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


( Homo sapiens (Human))
BDBM206348
PNG
(US9260413, Example 6)
Show SMILES Oc1cnc([nH]c1=O)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C11H7F3N2O2/c12-11(13,14)7-3-1-6(2-4-7)9-15-5-8(17)10(18)16-9/h1-5,17H,(H,15,16,18)
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n/an/a 210n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To determine IC50 values in the fluorescence polarization assay, solutions of test compounds were prepared and preincubated with COMT enzyme as state...


US Patent US9260413 (2016)

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


( Homo sapiens (Human))
BDBM50086234
PNG
(CHEMBL3425721)
Show SMILES Oc1cn-2c(CSc3ccccc-23)cc1=O
Show InChI InChI=1S/C12H9NO2S/c14-10-5-8-7-16-12-4-2-1-3-9(12)13(8)6-11(10)15/h1-6,15H,7H2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...


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


( Homo sapiens (Human))
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
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...


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


( Homo sapiens (Human))
BDBM206349
PNG
(US9260413, Example 8)
Show SMILES Oc1cnc([nH]c1=O)-c1cccc(c1)C#Cc1ccccc1
Show InChI InChI=1S/C18H12N2O2/c21-16-12-19-17(20-18(16)22)15-8-4-7-14(11-15)10-9-13-5-2-1-3-6-13/h1-8,11-12,21H,(H,19,20,22)
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n/an/a 590n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To determine IC50 values in the fluorescence polarization assay, solutions of test compounds were prepared and preincubated with COMT enzyme as state...


US Patent US9260413 (2016)

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


( Homo sapiens (Human))
BDBM50086225
PNG
(CHEMBL3425729)
Show SMILES Cc1cc(C)cc(c1)-n1cc(O)c(=O)cc1CO
Show InChI InChI=1S/C14H15NO3/c1-9-3-10(2)5-11(4-9)15-7-14(18)13(17)6-12(15)8-16/h3-7,16,18H,8H2,1-2H3
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n/an/a 680n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...


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


( Homo sapiens (Human))
BDBM50086209
PNG
(CHEMBL3425722)
Show SMILES Oc1cnc([nH]c1=O)-c1cccs1
Show InChI InChI=1S/C8H6N2O2S/c11-5-4-9-7(10-8(5)12)6-2-1-3-13-6/h1-4,11H,(H,9,10,12)
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n/an/a 860n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...


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


( Homo sapiens (Human))
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
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n/an/a 940n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human soluble COMT using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after ...


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


( Homo sapiens (Human))
BDBM50086218
PNG
(CHEMBL3425740)
Show SMILES CCCC(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1/C21H21NO3/c1-2-7-19(23)18-13-20(24)21(25)14-22(18)17-11-6-10-16(12-17)15-8-4-3-5-9-15/h3-6,8-14,19,23,25H,2,7H2,1H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human soluble COMT using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after ...


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


( Homo sapiens (Human))
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
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n/an/a 1.10E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human soluble COMT using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after ...


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


( Homo sapiens (Human))
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
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antibodypedia
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PubMed
n/an/a 1.30E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human soluble COMT using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after ...


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


( Homo sapiens (Human))
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
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n/an/a 1.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human soluble COMT using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after ...


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


( Homo sapiens (Human))
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
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UniProtKB/SwissProt

antibodypedia
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UniChem

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



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human soluble COMT using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after ...


Citation and Details
More data for this
Ligand-Target Pair
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