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PubMed code 2704029

Compile data set for download or QSAR
Found 44 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
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


(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)


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)


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


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


BindingDB Entry DOI: 10.7270/Q2GF0SHP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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 |w:5.5|
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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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)


BindingDB Entry DOI: 10.7270/Q2GF0SHP
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)


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)


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 [#6]-[#6](=O)-[#6](=[#6]/c1cc(-[#8])c(-[#8])c(c1)-[#7+](-[#8-])=O)\[#6](-[#6])=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)


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 |TLB:21:20:23:16.15.17,21:16:23:20.22.19,THB:19:20:15:18.23.17,19:18:15:20.22.21|
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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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)


BindingDB Entry DOI: 10.7270/Q2GF0SHP
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 [#8]-c1cc(\[#6]=[#6](\C#N)C#N)cc(c1-[#8])-[#7+](-[#8-])=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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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)


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


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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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)


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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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)


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


(Rattus norvegicus (Rat))		BDBM50017870
PNG
(2-Cyano-3-(3,4-dihydroxy-5-nitro-phenyl)-acrylic a...)
Show SMILES CCOC(=O)C(=C\c1cc(O)c(O)c(c1)[N+]([O-])=O)\C#N
Show InChI InChI=1S/C12H10N2O6/c1-2-20-12(17)8(6-13)3-7-4-9(14(18)19)11(16)10(15)5-7/h3-5,15-16H,2H2,1H3/b8-3+
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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)


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


(Rattus norvegicus (Rat))		BDBM50017863
PNG
(CHEMBL167172 | N-Adamantan-1-yl-3-cyano-4,5-dihydr...)
Show SMILES Oc1cc(cc(C#N)c1O)C(=O)NC12CC3CC(CC(C3)C1)C2 |THB:21:13:16:19.20.18,21:19:13.14.22:16,18:17:14:19.21.20,18:19:14:17.22.16|
Show InChI InChI=1S/C18H20N2O3/c19-9-14-4-13(5-15(21)16(14)22)17(23)20-18-6-10-1-11(7-18)3-12(2-10)8-18/h4-5,10-12,21-22H,1-3,6-8H2,(H,20,23)
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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)


BindingDB Entry DOI: 10.7270/Q2GF0SHP
More data for this
Ligand-Target Pair
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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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)


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


(Rattus norvegicus (Rat))		BDBM50017862
PNG
(5-Formyl-2,3-dihydroxy-benzonitrile | CHEMBL169465)
Show SMILES Oc1cc(C=O)cc(C#N)c1O
Show InChI InChI=1S/C8H5NO3/c9-3-6-1-5(4-10)2-7(11)8(6)12/h1-2,4,11-12H
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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)


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


(Rattus norvegicus (Rat))		BDBM50017860
PNG
(4,5-Dihydroxy-benzene-1,3-dicarbaldehyde | CHEMBL3...)
Show SMILES Oc1cc(C=O)cc(C=O)c1O
Show InChI InChI=1S/C8H6O4/c9-3-5-1-6(4-10)8(12)7(11)2-5/h1-4,11-12H
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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)


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)


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


(Rattus norvegicus (Rat))		BDBM50017868
PNG
(CHEMBL168451 | N-Adamantan-1-yl-3-chloro-4,5-dihyd...)
Show SMILES Oc1cc(cc(Cl)c1O)C(=O)NC12CC3CC(CC(C3)C1)C2 |TLB:21:12:19:16.15.17,THB:13:12:14.15.19:17,13:14:12.20.21:17,21:16:12.13.20:19|
Show InChI InChI=1S/C17H20ClNO3/c18-13-4-12(5-14(20)15(13)21)16(22)19-17-6-9-1-10(7-17)3-11(2-9)8-17/h4-5,9-11,20-21H,1-3,6-8H2,(H,19,22)
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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)


BindingDB Entry DOI: 10.7270/Q2GF0SHP
More data for this
Ligand-Target Pair
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)


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


(Rattus norvegicus (Rat))		BDBM50017859
PNG
(CHEMBL352270 | N-Adamantan-1-yl-4,5-dihydroxy-2-ni...)
Show SMILES Oc1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(cc1O)[N+]([O-])=O |TLB:14:13:16:9.8.10,14:9:16:13.15.12,THB:12:13:8:11.16.10,12:11:8:13.15.14|
Show InChI InChI=1S/C17H20N2O5/c20-14-4-12(13(19(23)24)5-15(14)21)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 1.10E+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)


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


(Rattus norvegicus (Rat))		BDBM50017851
PNG
(3-(3,4-Dihydroxy-5-trifluoromethyl-benzylidene)-pe...)
Show SMILES [#6]-[#6](=O)-[#6](=[#6]/c1cc(-[#8])c(-[#8])c(c1)C(F)(F)F)\[#6](-[#6])=O
Show InChI InChI=1S/C13H11F3O4/c1-6(17)9(7(2)18)3-8-4-10(13(14,15)16)12(20)11(19)5-8/h3-5,19-20H,1-2H3
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n/an/a 1.50E+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)


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


(Rattus norvegicus (Rat))		BDBM50017847
PNG
(3,4-Dihydroxy-5-trifluoromethyl-benzaldehyde | CHE...)
Show SMILES Oc1cc(C=O)cc(c1O)C(F)(F)F
Show InChI InChI=1S/C8H5F3O3/c9-8(10,11)5-1-4(3-12)2-6(13)7(5)14/h1-3,13-14H
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n/an/a 2.30E+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)


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


(Rattus norvegicus (Rat))		BDBM50017849
PNG
(CHEMBL169679 | N-Adamantan-1-yl-2-chloro-4,5-dihyd...)
Show SMILES Oc1cc(Cl)c(cc1O)C(=O)NC12CC3CC(CC(C3)C1)C2 |TLB:19:18:21:14.13.15,19:14:21:18.20.17,THB:17:18:13:16.21.15,17:16:13:18.20.19|
Show InChI InChI=1S/C17H20ClNO3/c18-13-5-15(21)14(20)4-12(13)16(22)19-17-6-9-1-10(7-17)3-11(2-9)8-17/h4-5,9-11,20-21H,1-3,6-8H2,(H,19,22)
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n/an/a 2.70E+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)


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


(Rattus norvegicus (Rat))		BDBM50017850
PNG
(1-(3,4-Dihydroxy-phenyl)-2-methyl-propan-1-one | C...)
Show SMILES CC(C)C(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C10H12O3/c1-6(2)10(13)7-3-4-8(11)9(12)5-7/h3-6,11-12H,1-2H3
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n/an/a 6.00E+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)


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


(Rattus norvegicus (Rat))		BDBM50017855
PNG
(5-(3-Chloro-4,5-dihydroxy-phenyl)-pentanoic acid |...)
Show SMILES OC(=O)CCCCc1cc(O)c(O)c(Cl)c1
Show InChI InChI=1S/C11H13ClO4/c12-8-5-7(6-9(13)11(8)16)3-1-2-4-10(14)15/h5-6,13,16H,1-4H2,(H,14,15)
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n/an/a 8.00E+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)


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


(Rattus norvegicus (Rat))		BDBM50017854
PNG
(CHEMBL169208 | N-Adamantan-1-yl-2-chloro-3,4-dihyd...)
Show SMILES Oc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(Cl)c1O |TLB:15:14:17:10.9.11,15:10:17:14.16.13,THB:13:12:9:14.16.15,13:14:9:12.17.11|
Show InChI InChI=1S/C17H20ClNO3/c18-14-12(1-2-13(20)15(14)21)16(22)19-17-6-9-3-10(7-17)5-11(4-9)8-17/h1-2,9-11,20-21H,3-8H2,(H,19,22)
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n/an/a 1.20E+4n/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)


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


(Rattus norvegicus (Rat))		BDBM50017864
PNG
(3,4-Dihydroxy-5-methanesulfonyl-benzaldehyde | CHE...)
Show SMILES CS(=O)(=O)c1cc(C=O)cc(O)c1O
Show InChI InChI=1S/C8H8O5S/c1-14(12,13)7-3-5(4-9)2-6(10)8(7)11/h2-4,10-11H,1H3
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n/an/a 2.00E+4n/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)


BindingDB Entry DOI: 10.7270/Q2GF0SHP
More data for this
Ligand-Target Pair
Tyrosine 3-monooxygenase


(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)


BindingDB Entry DOI: 10.7270/Q2GF0SHP
More data for this
Ligand-Target Pair
Tyrosine 3-monooxygenase


(Bos taurus)		BDBM50017850
PNG
(1-(3,4-Dihydroxy-phenyl)-2-methyl-propan-1-one | C...)
Show SMILES CC(C)C(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C10H12O3/c1-6(2)10(13)7-3-4-8(11)9(12)5-7/h3-6,11-12H,1-2H3
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n/an/a 2.40E+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)


BindingDB Entry DOI: 10.7270/Q2GF0SHP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] 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)


BindingDB Entry DOI: 10.7270/Q2GF0SHP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] 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)


BindingDB Entry DOI: 10.7270/Q2GF0SHP
More data for this
Ligand-Target Pair
Aromatic-L-amino-acid decarboxylase


(Sus scrofa)		BDBM50017850
PNG
(1-(3,4-Dihydroxy-phenyl)-2-methyl-propan-1-one | C...)
Show SMILES CC(C)C(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C10H12O3/c1-6(2)10(13)7-3-4-8(11)9(12)5-7/h3-6,11-12H,1-2H3
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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)


BindingDB Entry DOI: 10.7270/Q2GF0SHP
More data for this
Ligand-Target Pair
Dopamine beta-hydroxylase


(Homo sapiens (Human))		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)


BindingDB Entry DOI: 10.7270/Q2GF0SHP
More data for this
Ligand-Target Pair
Aromatic-L-amino-acid 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)


BindingDB Entry DOI: 10.7270/Q2GF0SHP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(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)


BindingDB Entry DOI: 10.7270/Q2GF0SHP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Rattus norvegicus (rat))		BDBM50017850
PNG
(1-(3,4-Dihydroxy-phenyl)-2-methyl-propan-1-one | C...)
Show SMILES CC(C)C(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C10H12O3/c1-6(2)10(13)7-3-4-8(11)9(12)5-7/h3-6,11-12H,1-2H3
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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)


BindingDB Entry DOI: 10.7270/Q2GF0SHP
More data for this
Ligand-Target Pair
Dopamine beta-hydroxylase


(Homo sapiens (Human))		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)


BindingDB Entry DOI: 10.7270/Q2GF0SHP
More data for this
Ligand-Target Pair
Dopamine beta-hydroxylase


(Homo sapiens (Human))		BDBM50017850
PNG
(1-(3,4-Dihydroxy-phenyl)-2-methyl-propan-1-one | C...)
Show SMILES CC(C)C(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C10H12O3/c1-6(2)10(13)7-3-4-8(11)9(12)5-7/h3-6,11-12H,1-2H3
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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)


BindingDB Entry DOI: 10.7270/Q2GF0SHP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Mus musculus)		BDBM50017850
PNG
(1-(3,4-Dihydroxy-phenyl)-2-methyl-propan-1-one | C...)
Show SMILES CC(C)C(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C10H12O3/c1-6(2)10(13)7-3-4-8(11)9(12)5-7/h3-6,11-12H,1-2H3
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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)


BindingDB Entry DOI: 10.7270/Q2GF0SHP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(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)


BindingDB Entry DOI: 10.7270/Q2GF0SHP
More data for this
Ligand-Target Pair
Aromatic-L-amino-acid 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+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
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)


BindingDB Entry DOI: 10.7270/Q2GF0SHP
More data for this
Ligand-Target Pair
Tyrosine 3-monooxygenase


(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+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
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)


BindingDB Entry DOI: 10.7270/Q2GF0SHP
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%