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Compile Data Set for Download or QSAR

Found 127 hits of ic50 for UniProtKB: P22734   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Catechol O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50534432
PNG
(CHEMBL4463709)
Show SMILES CCOC(=O)C(=Cc1cc(O)c(O)c(c1)[N+]([O-])=O)C(=O)OCC
Show InChI InChI=1S/C14H15NO8/c1-3-22-13(18)9(14(19)23-4-2)5-8-6-10(15(20)21)12(17)11(16)7-8/h5-7,16-17H,3-4H2,1-2H3
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n/an/a 0.840n/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate...


J Med Chem 59: 7584-97 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00666
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 0.910n/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate...


J Med Chem 59: 7584-97 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00666
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 0.912n/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate...


J Med Chem 59: 7584-97 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00666
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Catechol O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50450450
PNG
(CHEMBL4172614)
Show SMILES Oc1c(F)cc(c2cccnc12)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C13H13FN2O3S/c14-10-8-11(20(18,19)16-6-1-2-7-16)9-4-3-5-15-12(9)13(10)17/h3-5,8,17H,1-2,6-7H2
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n/an/a>1n/an/an/an/an/an/a



Lieber Institute for Brain Development

Curated by ChEMBL


Assay Description
Inhibition of c-terminal hexa-His tagged rat MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in pre...


J Med Chem 61: 9647-9665 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01126
BindingDB Entry DOI: 10.7270/Q2N300H8
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50450448
PNG
(CHEMBL4176008)
Show SMILES Oc1c(Cl)cc(c2cccnc12)S(=O)(=O)C1CCCC1
Show InChI InChI=1S/C14H14ClNO3S/c15-11-8-12(20(18,19)9-4-1-2-5-9)10-6-3-7-16-13(10)14(11)17/h3,6-9,17H,1-2,4-5H2
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n/an/a>1n/an/an/an/an/an/a



Lieber Institute for Brain Development

Curated by ChEMBL


Assay Description
Inhibition of c-terminal hexa-His tagged rat MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in pre...


J Med Chem 61: 9647-9665 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01126
BindingDB Entry DOI: 10.7270/Q2N300H8
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50450452
PNG
(CHEMBL4167128)
Show SMILES Oc1c(F)cc(c2cccnc12)S(=O)(=O)C1CCCC1
Show InChI InChI=1S/C14H14FNO3S/c15-11-8-12(20(18,19)9-4-1-2-5-9)10-6-3-7-16-13(10)14(11)17/h3,6-9,17H,1-2,4-5H2
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n/an/a>1n/an/an/an/an/an/a



Lieber Institute for Brain Development

Curated by ChEMBL


Assay Description
Inhibition of c-terminal hexa-His tagged rat MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in pre...


J Med Chem 61: 9647-9665 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01126
BindingDB Entry DOI: 10.7270/Q2N300H8
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50450447
PNG
(CHEMBL4171117)
Show SMILES Oc1c(F)cc(c2cccnc12)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C15H9F2NO3S/c16-9-3-5-10(6-4-9)22(20,21)13-8-12(17)15(19)14-11(13)2-1-7-18-14/h1-8,19H
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n/an/a>1n/an/an/an/an/an/a



Lieber Institute for Brain Development

Curated by ChEMBL


Assay Description
Inhibition of c-terminal hexa-His tagged rat MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in pre...


J Med Chem 61: 9647-9665 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01126
BindingDB Entry DOI: 10.7270/Q2N300H8
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50534437
PNG
(CHEMBL4437043)
Show SMILES CCOC(=O)\C=C\c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C11H11NO6/c1-2-18-10(14)4-3-7-5-8(12(16)17)11(15)9(13)6-7/h3-6,13,15H,2H2,1H3/b4-3+
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n/an/a 1.60n/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate...


J Med Chem 59: 7584-97 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00666
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50534438
PNG
(CHEMBL4447349)
Show SMILES Oc1cc(\C=C\C(=O)OCc2ccccc2)cc(c1O)[N+]([O-])=O
Show InChI InChI=1S/C16H13NO6/c18-14-9-12(8-13(16(14)20)17(21)22)6-7-15(19)23-10-11-4-2-1-3-5-11/h1-9,18,20H,10H2/b7-6+
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n/an/a 1.90n/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate...


J Med Chem 59: 7584-97 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00666
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50534438
PNG
(CHEMBL4447349)
Show SMILES Oc1cc(\C=C\C(=O)OCc2ccccc2)cc(c1O)[N+]([O-])=O
Show InChI InChI=1S/C16H13NO6/c18-14-9-12(8-13(16(14)20)17(21)22)6-7-15(19)23-10-11-4-2-1-3-5-11/h1-9,18,20H,10H2/b7-6+
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n/an/a 1.90n/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate...


J Med Chem 59: 7584-97 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00666
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


Bioorg Med Chem 24: 1419-30 (2016)


Article DOI: 10.1016/j.bmc.2016.02.030
BindingDB Entry DOI: 10.7270/Q22N5444
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


J Med Chem 45: 685-95 (2002)


Article DOI: 10.1021/jm0109964
BindingDB Entry DOI: 10.7270/Q2TT4Q84
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+
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n/an/a 3n/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate...


J Med Chem 59: 7584-97 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00666
More data for this
Ligand-Target Pair
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.


J Med Chem 32: 841-6 (1989)


Article DOI: 10.1021/jm00124a017
BindingDB Entry DOI: 10.7270/Q2GF0SHP
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50534433
PNG
(CHEMBL4448310)
Show SMILES Oc1cc(\C=C(/C#N)C(=O)NCc2ccccc2)cc(c1O)[N+]([O-])=O
Show InChI InChI=1S/C17H13N3O5/c18-9-13(17(23)19-10-11-4-2-1-3-5-11)6-12-7-14(20(24)25)16(22)15(21)8-12/h1-8,21-22H,10H2,(H,19,23)/b13-6+
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n/an/a 3.10n/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate...


J Med Chem 59: 7584-97 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00666
More data for this
Ligand-Target Pair
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+
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n/an/a 3.5n/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate...


J Med Chem 59: 7584-97 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00666
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


J Med Chem 45: 685-95 (2002)


Article DOI: 10.1021/jm0109964
BindingDB Entry DOI: 10.7270/Q2TT4Q84
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Catechol O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50534435
PNG
(CHEMBL4543735)
Show SMILES Oc1cc(\C=C(/C#N)C(=O)OCCc2ccccc2)cc(c1O)[N+]([O-])=O
Show InChI InChI=1S/C18H14N2O6/c19-11-14(18(23)26-7-6-12-4-2-1-3-5-12)8-13-9-15(20(24)25)17(22)16(21)10-13/h1-5,8-10,21-22H,6-7H2/b14-8+
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n/an/a 3.70n/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate...


J Med Chem 59: 7584-97 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00666
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50534435
PNG
(CHEMBL4543735)
Show SMILES Oc1cc(\C=C(/C#N)C(=O)OCCc2ccccc2)cc(c1O)[N+]([O-])=O
Show InChI InChI=1S/C18H14N2O6/c19-11-14(18(23)26-7-6-12-4-2-1-3-5-12)8-13-9-15(20(24)25)17(22)16(21)10-13/h1-5,8-10,21-22H,6-7H2/b14-8+
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n/an/a 3.80n/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate...


J Med Chem 59: 7584-97 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00666
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50534434
PNG
(CHEMBL4444830)
Show SMILES Oc1cc(\C=C(/C#N)C(=O)OCc2ccccc2)cc(c1O)[N+]([O-])=O
Show InChI InChI=1S/C17H12N2O6/c18-9-13(17(22)25-10-11-4-2-1-3-5-11)6-12-7-14(19(23)24)16(21)15(20)8-12/h1-8,20-21H,10H2/b13-6+
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n/an/a 4.80n/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate...


J Med Chem 59: 7584-97 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00666
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50534434
PNG
(CHEMBL4444830)
Show SMILES Oc1cc(\C=C(/C#N)C(=O)OCc2ccccc2)cc(c1O)[N+]([O-])=O
Show InChI InChI=1S/C17H12N2O6/c18-9-13(17(22)25-10-11-4-2-1-3-5-11)6-12-7-14(19(23)24)16(21)15(20)8-12/h1-8,20-21H,10H2/b13-6+
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n/an/a 4.80n/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate...


J Med Chem 59: 7584-97 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00666
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50479610
PNG
(CHEMBL481644)
Show SMILES Oc1cc(\C=C\C(=O)OCCc2ccccc2)cc(c1O)[N+]([O-])=O
Show InChI InChI=1S/C17H15NO6/c19-15-11-13(10-14(17(15)21)18(22)23)6-7-16(20)24-9-8-12-4-2-1-3-5-12/h1-7,10-11,19,21H,8-9H2/b7-6+
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n/an/a 4.90n/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate...


J Med Chem 59: 7584-97 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00666
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50479610
PNG
(CHEMBL481644)
Show SMILES Oc1cc(\C=C\C(=O)OCCc2ccccc2)cc(c1O)[N+]([O-])=O
Show InChI InChI=1S/C17H15NO6/c19-15-11-13(10-14(17(15)21)18(22)23)6-7-16(20)24-9-8-12-4-2-1-3-5-12/h1-7,10-11,19,21H,8-9H2/b7-6+
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n/an/a 5n/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate...


J Med Chem 59: 7584-97 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00666
More data for this
Ligand-Target Pair
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.


J Med Chem 32: 841-6 (1989)


Article DOI: 10.1021/jm00124a017
BindingDB Entry DOI: 10.7270/Q2GF0SHP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Catechol O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50534436
PNG
(CHEMBL4437795)
Show SMILES Oc1cc(\C=C(/C#N)C(=O)NCCc2ccccc2)cc(c1O)[N+]([O-])=O
Show InChI InChI=1S/C18H15N3O5/c19-11-14(18(24)20-7-6-12-4-2-1-3-5-12)8-13-9-15(21(25)26)17(23)16(22)10-13/h1-5,8-10,22-23H,6-7H2,(H,20,24)/b14-8+
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n/an/a 5.60n/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate...


J Med Chem 59: 7584-97 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00666
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50479631
PNG
(CHEMBL137555)
Show SMILES OC(=O)\C=C\c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C9H7NO6/c11-7-4-5(1-2-8(12)13)3-6(9(7)14)10(15)16/h1-4,11,14H,(H,12,13)/b2-1+
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n/an/a 5.80n/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate...


J Med Chem 59: 7584-97 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00666
More data for this
Ligand-Target Pair
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.


J Med Chem 32: 841-6 (1989)


Article DOI: 10.1021/jm00124a017
BindingDB Entry DOI: 10.7270/Q2GF0SHP
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)


Article DOI: 10.1002/cbic.200400084
BindingDB Entry DOI: 10.7270/Q2V40SR4
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50534437
PNG
(CHEMBL4437043)
Show SMILES CCOC(=O)\C=C\c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C11H11NO6/c1-2-18-10(14)4-3-7-5-8(12(16)17)11(15)9(13)6-7/h3-6,13,15H,2H2,1H3/b4-3+
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n/an/a 11n/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Inhibition of S-COMT in Wistar rat liver assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate ...


J Med Chem 59: 7584-97 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00666
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
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n/an/a 11n/an/an/an/an/an/a



Merck & Co.

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)


Article DOI: 10.1016/j.bmcl.2016.03.095
BindingDB Entry DOI: 10.7270/Q2TM7D1B
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
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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.


J Med Chem 32: 841-6 (1989)


Article DOI: 10.1021/jm00124a017
BindingDB Entry DOI: 10.7270/Q2GF0SHP
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
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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.


J Med Chem 32: 841-6 (1989)


Article DOI: 10.1021/jm00124a017
BindingDB Entry DOI: 10.7270/Q2GF0SHP
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+
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n/an/a 12.8n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


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


J Med Chem 45: 685-95 (2002)


Article DOI: 10.1021/jm0109964
BindingDB Entry DOI: 10.7270/Q2TT4Q84
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50479631
PNG
(CHEMBL137555)
Show SMILES OC(=O)\C=C\c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C9H7NO6/c11-7-4-5(1-2-8(12)13)3-6(9(7)14)10(15)16/h1-4,11,14H,(H,12,13)/b2-1+
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n/an/a 13n/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Inhibition of S-COMT in Wistar rat liver assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate ...


J Med Chem 59: 7584-97 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00666
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50534432
PNG
(CHEMBL4463709)
Show SMILES CCOC(=O)C(=Cc1cc(O)c(O)c(c1)[N+]([O-])=O)C(=O)OCC
Show InChI InChI=1S/C14H15NO8/c1-3-22-13(18)9(14(19)23-4-2)5-8-6-10(15(20)21)12(17)11(16)7-8/h5-7,16-17H,3-4H2,1-2H3
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n/an/a 13n/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Inhibition of S-COMT in Wistar rat liver assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate ...


J Med Chem 59: 7584-97 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00666
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50167086
PNG
(CHEMBL3798212)
Show SMILES CC(C)(C)c1nc(cs1)-c1ccnc(c1)-n1ccc(=O)c(O)c1
Show InChI InChI=1S/C17H17N3O2S/c1-17(2,3)16-19-12(10-23-16)11-4-6-18-15(8-11)20-7-5-13(21)14(22)9-20/h4-10,22H,1-3H3
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n/an/a 15n/an/an/an/an/an/a



Merck & Co.

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)


Article DOI: 10.1016/j.bmcl.2016.03.095
BindingDB Entry DOI: 10.7270/Q2TM7D1B
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50167074
PNG
(CHEMBL3799913)
Show SMILES Oc1cn(ccc1=O)-c1cc(ccn1)-c1ccccc1
Show InChI InChI=1S/C16H12N2O2/c19-14-7-9-18(11-15(14)20)16-10-13(6-8-17-16)12-4-2-1-3-5-12/h1-11,20H
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n/an/a 15n/an/an/an/an/an/a



Merck & Co.

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)


Article DOI: 10.1016/j.bmcl.2016.03.095
BindingDB Entry DOI: 10.7270/Q2TM7D1B
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
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 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor pre...


ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50017844
PNG
(1-(3,4-Dihydroxy-5-nitro-phenyl)-ethanone | CHEMBL...)
Show SMILES CC(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C8H7NO5/c1-4(10)5-2-6(9(13)14)8(12)7(11)3-5/h2-3,11-12H,1H3
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n/an/a 16n/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.


J Med Chem 32: 841-6 (1989)


Article DOI: 10.1021/jm00124a017
BindingDB Entry DOI: 10.7270/Q2GF0SHP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50017861
PNG
(2-Cyano-3-(3,4-dihydroxy-5-nitro-phenyl)-N,N-dimet...)
Show SMILES CN(C)C(=O)C(=C\c1cc(O)c(O)c(c1)[N+]([O-])=O)\C#N
Show InChI InChI=1S/C12H11N3O5/c1-14(2)12(18)8(6-13)3-7-4-9(15(19)20)11(17)10(16)5-7/h3-5,16-17H,1-2H3/b8-3+
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n/an/a 18n/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.


J Med Chem 32: 841-6 (1989)


Article DOI: 10.1021/jm00124a017
BindingDB Entry DOI: 10.7270/Q2GF0SHP
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50017848
PNG
(3-(3,4-Dihydroxy-5-nitro-benzylidene)-pentane-2,4-...)
Show SMILES CC(=O)C(=Cc1cc(O)c(O)c(c1)[N+]([O-])=O)C(C)=O
Show InChI InChI=1S/C12H11NO6/c1-6(14)9(7(2)15)3-8-4-10(13(18)19)12(17)11(16)5-8/h3-5,16-17H,1-2H3
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n/an/a 18n/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.


J Med Chem 32: 841-6 (1989)


Article DOI: 10.1021/jm00124a017
BindingDB Entry DOI: 10.7270/Q2GF0SHP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50017866
PNG
(CHEMBL350927 | N-Adamantan-1-yl-3,4-dihydroxy-5-ni...)
Show SMILES Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C17H20N2O5/c20-14-5-12(4-13(15(14)21)19(23)24)16(22)18-17-6-9-1-10(7-17)3-11(2-9)8-17/h4-5,9-11,20-21H,1-3,6-8H2,(H,18,22)
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n/an/a 19n/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.


J Med Chem 32: 841-6 (1989)


Article DOI: 10.1021/jm00124a017
BindingDB Entry DOI: 10.7270/Q2GF0SHP
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
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 19n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor pre...


ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50086210
PNG
(CHEMBL3425739)
Show SMILES OC(c1ccccc1)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/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 19n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor pre...


ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50017871
PNG
(2-(3,4-Dihydroxy-5-nitro-benzylidene)-malononitril...)
Show SMILES Oc1cc(C=C(C#N)C#N)cc(c1O)[N+]([O-])=O
Show InChI InChI=1S/C10H5N3O4/c11-4-7(5-12)1-6-2-8(13(16)17)10(15)9(14)3-6/h1-3,14-15H
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n/an/a 20n/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.


J Med Chem 32: 841-6 (1989)


Article DOI: 10.1021/jm00124a017
BindingDB Entry DOI: 10.7270/Q2GF0SHP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM84476
PNG
(Bi-substrate Inhibitor, 1b)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)-c2ccc(F)cc2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C25H23FN6O6/c26-14-5-3-12(4-6-14)13-8-15(19(34)16(33)9-13)24(37)28-7-1-2-17-20(35)21(36)25(38-17)32-11-31-18-22(27)29-10-30-23(18)32/h1-6,8-11,17,20-21,25,33-36H,7H2,(H,28,37)(H2,27,29,30)/b2-1+/t17-,20-,21-,25-/m1/s1
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n/an/a 21n/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)


Article DOI: 10.1002/cbic.200400084
BindingDB Entry DOI: 10.7270/Q2V40SR4
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM84477
PNG
(Bi-substrate Inhibitor, 1c)
Show SMILES Cc1ccc(cc1)-c1cc(O)c(O)c(c1)C(=O)NC\C=C\[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C26H26N6O6/c1-13-4-6-14(7-5-13)15-9-16(20(34)17(33)10-15)25(37)28-8-2-3-18-21(35)22(36)26(38-18)32-12-31-19-23(27)29-11-30-24(19)32/h2-7,9-12,18,21-22,26,33-36H,8H2,1H3,(H,28,37)(H2,27,29,30)/b3-2+/t18-,21-,22-,26-/m1/s1
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n/an/a 23n/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)


Article DOI: 10.1002/cbic.200400084
BindingDB Entry DOI: 10.7270/Q2V40SR4
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM84478
PNG
(Bi-substrate Inhibitor, 1d)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)-c2ccncc2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C24H23N7O6/c25-21-17-22(29-10-28-21)31(11-30-17)24-20(35)19(34)16(37-24)2-1-5-27-23(36)14-8-13(9-15(32)18(14)33)12-3-6-26-7-4-12/h1-4,6-11,16,19-20,24,32-35H,5H2,(H,27,36)(H2,25,28,29)/b2-1+/t16-,19-,20-,24-/m1/s1
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n/an/a 23n/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)


Article DOI: 10.1002/cbic.200400084
BindingDB Entry DOI: 10.7270/Q2V40SR4
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
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
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n/an/a 24n/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.


J Med Chem 32: 841-6 (1989)


Article DOI: 10.1021/jm00124a017
BindingDB Entry DOI: 10.7270/Q2GF0SHP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50017867
PNG
(5-Chloro-3-nitro-benzene-1,2-diol | CHEMBL355017)
Show SMILES Oc1cc(Cl)cc(c1O)[N+]([O-])=O
Show InChI InChI=1S/C6H4ClNO4/c7-3-1-4(8(11)12)6(10)5(9)2-3/h1-2,9-10H
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n/an/a 25n/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.


J Med Chem 32: 841-6 (1989)


Article DOI: 10.1021/jm00124a017
BindingDB Entry DOI: 10.7270/Q2GF0SHP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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