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Compile Data Set for Download or QSAR

Found 88 hits Enz. Inhib. hit(s) with Target = 'Catechol O-methyltransferase'   
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))
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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n/an/a 53n/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))
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 57n/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 61n/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))
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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n/an/a 87n/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))
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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n/an/a 99n/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))
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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n/an/a 140n/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))
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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n/an/a 140n/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))
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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n/an/a 160n/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))
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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n/an/a 170n/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))
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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n/an/a 180n/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))
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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n/an/a 400n/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))
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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n/an/a 410n/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))
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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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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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
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
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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)
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 (MB-COMT)


(Homo sapiens (Human))
BDBM50086227
PNG
(CHEMBL3425727)
Show SMILES Cc1ccc(cc1)-n1cc(O)c(=O)cc1CO
Show InChI InChI=1S/C13H13NO3/c1-9-2-4-10(5-3-9)14-7-13(17)12(16)6-11(14)8-15/h2-7,15,17H,8H2,1H3
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n/an/a 1.70E+3n/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))
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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n/an/a 1.90E+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


(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 (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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n/an/a 2.10E+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
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
BDBM50086233
PNG
(CHEMBL3425723)
Show SMILES COc1ccc(cc1)-c1cc(O)c(=O)n(C)c1-c1ccncc1
Show InChI InChI=1S/C18H16N2O3/c1-20-17(13-7-9-19-10-8-13)15(11-16(21)18(20)22)12-3-5-14(23-2)6-4-12/h3-11,21H,1-2H3
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n/an/a 2.10E+3n/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))
BDBM50086228
PNG
(CHEMBL3425726)
Show SMILES Oc1cn(ccc1=O)-c1ccccc1
Show InChI InChI=1S/C11H9NO2/c13-10-6-7-12(8-11(10)14)9-4-2-1-3-5-9/h1-8,14H
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n/an/a 2.40E+3n/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))
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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n/an/a 2.50E+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
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
BDBM50086230
PNG
(CHEMBL3425725)
Show SMILES OCc1cc(=O)c(O)cn1-c1ccccc1
Show InChI InChI=1S/C12H11NO3/c14-8-10-6-11(15)12(16)7-13(10)9-4-2-1-3-5-9/h1-7,14,16H,8H2
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n/an/a 3.40E+3n/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))
BDBM50086231
PNG
(CHEMBL3425513)
Show SMILES OCc1cc(=O)c(O)cn1CCCc1ccccc1
Show InChI InChI=1S/C15H17NO3/c17-11-13-9-14(18)15(19)10-16(13)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-10,17,19H,4,7-8,11H2
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n/an/a 4.50E+3n/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))
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>5.00E+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
3D
3D Structure (crystal)
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
BDBM50086224
PNG
(CHEMBL3425730)
Show SMILES Cc1cc(C)cc(c1)-n1ccc(=O)c(O)c1C
Show InChI InChI=1S/C14H15NO2/c1-9-6-10(2)8-12(7-9)15-5-4-13(16)14(17)11(15)3/h4-8,17H,1-3H3
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n/an/a 5.50E+3n/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))
BDBM50086226
PNG
(CHEMBL3425728)
Show SMILES Cc1ccc(c(C)c1)-n1cc(O)c(=O)cc1CO
Show InChI InChI=1S/C14H15NO3/c1-9-3-4-12(10(2)5-9)15-7-14(18)13(17)6-11(15)8-16/h3-7,16,18H,8H2,1-2H3
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n/an/a 5.80E+3n/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


(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 (MB-COMT)


(Homo sapiens (Human))
BDBM50086232
PNG
(CHEMBL3425724)
Show SMILES COCCn1cc(O)c(=O)cc1CO
Show InChI InChI=1S/C9H13NO4/c1-14-3-2-10-5-9(13)8(12)4-7(10)6-11/h4-5,11,13H,2-3,6H2,1H3
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n/an/a>1.00E+4n/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


(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 (MB-COMT)


(Homo sapiens (Human))
BDBM50086216
PNG
(CHEMBL3425742)
Show SMILES NCCc1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C19H18N2O2/c20-10-9-17-12-18(22)19(23)13-21(17)16-8-4-7-15(11-16)14-5-2-1-3-6-14/h1-8,11-13,23H,9-10,20H2
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n/an/a 1.30E+4n/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))
BDBM50086229
PNG
(CHEMBL326815)
Show SMILES Cc1c(O)c(=O)ccn1-c1ccccc1
Show InChI InChI=1S/C12H11NO2/c1-9-12(15)11(14)7-8-13(9)10-5-3-2-4-6-10/h2-8,15H,1H3
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n/an/a 1.80E+4n/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))
BDBM50086216
PNG
(CHEMBL3425742)
Show SMILES NCCc1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C19H18N2O2/c20-10-9-17-12-18(22)19(23)13-21(17)16-8-4-7-15(11-16)14-5-2-1-3-6-14/h1-8,11-13,23H,9-10,20H2
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n/an/a 2.40E+4n/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


(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
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