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15 molecules are shown

Wt: 183.1
BDBM50004043
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Wt: 255.2
BDBM50017853
Wt: 180.1
BDBM50017856
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Wt: 285.2
BDBM50017857
Wt: 199.1
BDBM50017858
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Wt: 185.1
BDBM50017869
Wt: 231.1
BDBM50017871
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Wt: 197.1
BDBM50017844
Wt: 375.3
BDBM50017845
Wt: 273.2
BDBM50108877
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Wt: 273.2
BDBM50108878
Wt: 301.2
BDBM50178790
Wt: 287.2
BDBM50178791
Wt: 315.3
BDBM50178792
Wt: 273.2
BDBM50178793

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 41 hits for monomerid = 50004043,50017853,50017856,50017857,50017858,50017869,50017871,50017844,50017845,50108877,50108878,50178790,50178791,50178792,50178793   
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


(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
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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)


Article DOI: 10.1021/jm00102a011
BindingDB Entry DOI: 10.7270/Q2X63KWW
More data for this
Ligand-Target Pair
Lanosterol synthase


(Rattus norvegicus)
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 127n/an/an/an/an/an/a



Caprotec Bioanalytics GmbH

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged soluble COMT expressed in Escherichia coli BL21 using aesculetin as substrate after 60 mins by microplate ...


J Med Chem 59: 4664-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01970
BindingDB Entry DOI: 10.7270/Q2WD42HW
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(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 5.00E+4n/an/an/an/an/an/a



Orion Corporation Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against the Monoamine oxidase B


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))
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))
BDBM50017853
PNG
(5-(3,4-Dihydroxy-5-nitro-phenyl)-pentanoic acid | ...)
Show SMILES OC(=O)CCCCc1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C11H13NO6/c13-9-6-7(3-1-2-4-10(14)15)5-8(11(9)16)12(17)18/h5-6,13,16H,1-4H2,(H,14,15)
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n/an/a 90n/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)
Tyrosine 3-hydroxylase


(Bos taurus)
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 2.10E+4n/an/an/an/an/an/a



Orion Corporation Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against the tyrosine hydroxylase


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
Dopamine beta-hydroxylase


(Homo sapiens)
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 5.00E+4n/an/an/an/an/an/a



Orion Corporation Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against the dopamine beta hydroxylase


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
DOPA decarboxylase


(Sus scrofa)
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 5.00E+4n/an/an/an/an/an/a



Orion Corporation Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against the dopamine decarboxylase


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))
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))
BDBM50017856
PNG
(3,4-Dihydroxy-5-nitro-benzonitrile | CHEMBL169891)
Show SMILES Oc1cc(cc(c1O)[N+]([O-])=O)C#N
Show InChI InChI=1S/C7H4N2O4/c8-3-4-1-5(9(12)13)7(11)6(10)2-4/h1-2,10-11H
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n/an/a 30n/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)
DOPA decarboxylase


(Sus scrofa)
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 5.00E+4n/an/an/an/an/an/a



Orion Corporation Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against the dopamine decarboxylase


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))
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))
BDBM50017858
PNG
(3,4-Dihydroxy-5-nitro-benzoic acid | CHEMBL170549)
Show SMILES OC(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C7H5NO6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H,(H,11,12)
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n/an/a 620n/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)
Dopamine beta-hydroxylase


(Homo sapiens)
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 5.00E+4n/an/an/an/an/an/a



Orion Corporation Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against the dopamine beta hydroxylase


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
Monoamine oxidase


(Mus musculus)
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 5.00E+4n/an/an/an/an/an/a



Orion Corporation Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against the Monoamine oxidase A


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
Monoamine oxidase


(Mus musculus)
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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Orion Corporation Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against the Monoamine oxidase A


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
Tyrosine 3-hydroxylase


(Bos taurus)
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 5.00E+4n/an/an/an/an/an/a



Orion Corporation Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against the tyrosine hydroxylase


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))
BDBM50017869
PNG
(5-Hydroxymethyl-3-nitro-benzene-1,2-diol | CHEMBL3...)
Show SMILES OCc1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C7H7NO5/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-2,9-11H,3H2
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n/an/a 180n/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))
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)
Monoamine Oxidase Type B (MAO-B)


(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 5.00E+4n/an/an/an/an/an/a



Orion Corporation Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against the Monoamine oxidase B


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))
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 9.27E+5n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


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


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))
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))
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))
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 6.96E+5n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


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


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)
Krueppel-like factor 10


(Homo sapiens)
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 5.00E+4n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human KLF10 expressed in human HeLa cells assessed as reduction in transcriptional activity after 24 hrs by CACCC-responsive promoter d...


J Med Chem 58: 1466-78 (2015)


Article DOI: 10.1021/jm5018187
BindingDB Entry DOI: 10.7270/Q2WM1G3D
More data for this
Ligand-Target Pair
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50178790
PNG
(1-(3,4-dihydroxy-2-nitrophenyl)-4-phenylbutan-1-on...)
Show SMILES Oc1ccc(C(=O)CCCc2ccccc2)c(c1O)[N+]([O-])=O
Show InChI InChI=1S/C16H15NO5/c18-13(8-4-7-11-5-2-1-3-6-11)12-9-10-14(19)16(20)15(12)17(21)22/h1-3,5-6,9-10,19-20H,4,7-8H2
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n/an/a 4.00E+3n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


Assay Description
Inhibitory activity against COMT in rat brain


J Med Chem 48: 8070-8 (2005)


Article DOI: 10.1021/jm0580454
BindingDB Entry DOI: 10.7270/Q23N22Z7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50178791
PNG
(1-(3,4-dihydroxy-2-nitrophenyl)-3-phenylpropan-1-o...)
Show SMILES Oc1ccc(C(=O)CCc2ccccc2)c(c1O)[N+]([O-])=O
Show InChI InChI=1S/C15H13NO5/c17-12(8-6-10-4-2-1-3-5-10)11-7-9-13(18)15(19)14(11)16(20)21/h1-5,7,9,18-19H,6,8H2
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n/an/a 2.00E+3n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


Assay Description
Inhibitory activity against COMT in rat liver


J Med Chem 48: 8070-8 (2005)


Article DOI: 10.1021/jm0580454
BindingDB Entry DOI: 10.7270/Q23N22Z7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50178792
PNG
(1-(3,4-dihydroxy-2-nitrophenyl)-5-phenylpentan-1-o...)
Show SMILES Oc1ccc(C(=O)CCCCc2ccccc2)c(c1O)[N+]([O-])=O
Show InChI InChI=1S/C17H17NO5/c19-14(9-5-4-8-12-6-2-1-3-7-12)13-10-11-15(20)17(21)16(13)18(22)23/h1-3,6-7,10-11,20-21H,4-5,8-9H2
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n/an/a 110n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


Assay Description
Inhibitory activity against COMT in rat liver


J Med Chem 48: 8070-8 (2005)


Article DOI: 10.1021/jm0580454
BindingDB Entry DOI: 10.7270/Q23N22Z7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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 3.70E+3n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


Assay Description
Inhibitory activity against COMT in rat brain


J Med Chem 48: 8070-8 (2005)


Article DOI: 10.1021/jm0580454
BindingDB Entry DOI: 10.7270/Q23N22Z7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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 2.20E+3n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


Assay Description
Inhibitory activity against COMT in rat brain


J Med Chem 48: 8070-8 (2005)


Article DOI: 10.1021/jm0580454
BindingDB Entry DOI: 10.7270/Q23N22Z7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50178793
PNG
(1-(3,4-dihydroxy-2-nitrophenyl)-2-phenylethanone |...)
Show SMILES Oc1ccc(C(=O)Cc2ccccc2)c(c1O)[N+]([O-])=O
Show InChI InChI=1S/C14H11NO5/c16-11-7-6-10(13(14(11)18)15(19)20)12(17)8-9-4-2-1-3-5-9/h1-7,16,18H,8H2
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n/an/a 3.00E+3n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


Assay Description
Inhibitory activity against COMT in rat brain


J Med Chem 48: 8070-8 (2005)


Article DOI: 10.1021/jm0580454
BindingDB Entry DOI: 10.7270/Q23N22Z7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50178791
PNG
(1-(3,4-dihydroxy-2-nitrophenyl)-3-phenylpropan-1-o...)
Show SMILES Oc1ccc(C(=O)CCc2ccccc2)c(c1O)[N+]([O-])=O
Show InChI InChI=1S/C15H13NO5/c17-12(8-6-10-4-2-1-3-5-10)11-7-9-13(18)15(19)14(11)16(20)21/h1-5,7,9,18-19H,6,8H2
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n/an/a 4.00E+3n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


Assay Description
Inhibitory activity against COMT in rat brain


J Med Chem 48: 8070-8 (2005)


Article DOI: 10.1021/jm0580454
BindingDB Entry DOI: 10.7270/Q23N22Z7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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 690n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


Assay Description
Inhibitory activity against COMT in rat liver


J Med Chem 48: 8070-8 (2005)


Article DOI: 10.1021/jm0580454
BindingDB Entry DOI: 10.7270/Q23N22Z7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50178790
PNG
(1-(3,4-dihydroxy-2-nitrophenyl)-4-phenylbutan-1-on...)
Show SMILES Oc1ccc(C(=O)CCCc2ccccc2)c(c1O)[N+]([O-])=O
Show InChI InChI=1S/C16H15NO5/c18-13(8-4-7-11-5-2-1-3-6-11)12-9-10-14(19)16(20)15(12)17(21)22/h1-3,5-6,9-10,19-20H,4,7-8H2
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n/an/a 130n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


Assay Description
Inhibitory activity against COMT in rat liver


J Med Chem 48: 8070-8 (2005)


Article DOI: 10.1021/jm0580454
BindingDB Entry DOI: 10.7270/Q23N22Z7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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 930n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


Assay Description
Inhibitory activity against COMT in rat liver


J Med Chem 48: 8070-8 (2005)


Article DOI: 10.1021/jm0580454
BindingDB Entry DOI: 10.7270/Q23N22Z7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50178793
PNG
(1-(3,4-dihydroxy-2-nitrophenyl)-2-phenylethanone |...)
Show SMILES Oc1ccc(C(=O)Cc2ccccc2)c(c1O)[N+]([O-])=O
Show InChI InChI=1S/C14H11NO5/c16-11-7-6-10(13(14(11)18)15(19)20)12(17)8-9-4-2-1-3-5-9/h1-7,16,18H,8H2
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n/an/a 130n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


Assay Description
Inhibitory activity against COMT in rat liver


J Med Chem 48: 8070-8 (2005)


Article DOI: 10.1021/jm0580454
BindingDB Entry DOI: 10.7270/Q23N22Z7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Catechol-O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50178792
PNG
(1-(3,4-dihydroxy-2-nitrophenyl)-5-phenylpentan-1-o...)
Show SMILES Oc1ccc(C(=O)CCCCc2ccccc2)c(c1O)[N+]([O-])=O
Show InChI InChI=1S/C17H17NO5/c19-14(9-5-4-8-12-6-2-1-3-7-12)13-10-11-15(20)17(21)16(13)18(22)23/h1-3,6-7,10-11,20-21H,4-5,8-9H2
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n/an/a 4.00E+3n/an/an/an/an/an/a



Department of Research & Development

Curated by ChEMBL


Assay Description
Inhibitory activity against COMT in rat brain


J Med Chem 48: 8070-8 (2005)


Article DOI: 10.1021/jm0580454
BindingDB Entry DOI: 10.7270/Q23N22Z7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Bile salt export pump


(Rattus norvegicus)
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 4.72E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat Bsep expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate up...


Drug Metab Dispos 40: 130-8 (2011)


Article DOI: 10.1124/dmd.111.040758
BindingDB Entry DOI: 10.7270/Q20Z7500
More data for this
Ligand-Target Pair
Bile salt export pump (BSEP)


(Homo sapiens (Human))
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 1.20E+5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake


Drug Metab Dispos 40: 130-8 (2011)


Article DOI: 10.1124/dmd.111.040758
BindingDB Entry DOI: 10.7270/Q20Z7500
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))
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
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Ligand-Target Pair
3D
3D Structure (docked)