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Compile Data Set for Download or QSAR

Found 22 hits of ki for UniProtKB: P21964   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Catechol O-methyltransferase


(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)


Article DOI: 10.1021/jm500475k
BindingDB Entry DOI: 10.7270/Q2G73G9B
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(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)


Article DOI: 10.1016/j.bmcl.2010.02.057
BindingDB Entry DOI: 10.7270/Q2CZ379R
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(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)


Article DOI: 10.1016/j.bmcl.2010.02.057
BindingDB Entry DOI: 10.7270/Q2CZ379R
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(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)


Article DOI: 10.1016/j.bmcl.2010.02.057
BindingDB Entry DOI: 10.7270/Q2CZ379R
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(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)


Article DOI: 10.1016/j.bmcl.2010.02.057
BindingDB Entry DOI: 10.7270/Q2CZ379R
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(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)


Article DOI: 10.1016/j.bmcl.2010.02.057
BindingDB Entry DOI: 10.7270/Q2CZ379R
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(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)


Article DOI: 10.1016/j.bmcl.2010.02.057
BindingDB Entry DOI: 10.7270/Q2CZ379R
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(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)


Article DOI: 10.1016/j.bmcl.2010.02.057
BindingDB Entry DOI: 10.7270/Q2CZ379R
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(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)


Article DOI: 10.1016/j.bmcl.2010.02.057
BindingDB Entry DOI: 10.7270/Q2CZ379R
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(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)


Article DOI: 10.1016/j.bmcl.2010.02.057
BindingDB Entry DOI: 10.7270/Q2CZ379R
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(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)


Article DOI: 10.1016/j.bmcl.2010.02.057
BindingDB Entry DOI: 10.7270/Q2CZ379R
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(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)


Article DOI: 10.1016/j.bmcl.2010.02.057
BindingDB Entry DOI: 10.7270/Q2CZ379R
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(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)


Article DOI: 10.1021/jm500475k
BindingDB Entry DOI: 10.7270/Q2G73G9B
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(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)


Article DOI: 10.1021/jm500475k
BindingDB Entry DOI: 10.7270/Q2G73G9B
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(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)


Article DOI: 10.1021/jm500475k
BindingDB Entry DOI: 10.7270/Q2G73G9B
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(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)


Article DOI: 10.1021/jm500475k
BindingDB Entry DOI: 10.7270/Q2G73G9B
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(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 |r|
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)


BindingDB Entry DOI: 10.7270/Q26D5TJM
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(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 |r|
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)


BindingDB Entry DOI: 10.7270/Q26D5TJM
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(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 |r|
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)


BindingDB Entry DOI: 10.7270/Q26D5TJM
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(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)


BindingDB Entry DOI: 10.7270/Q26D5TJM
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(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)


BindingDB Entry DOI: 10.7270/Q26D5TJM
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(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 |r|
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
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
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)


BindingDB Entry DOI: 10.7270/Q26D5TJM
More data for this
Ligand-Target Pair