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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 138.1
BDBM50336491
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 13 hits in this display   
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
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50336491
PNG
(3-Hydroxy-benzoic acid | 3-Hydroxybenzoate | 3-Hyd...)
Show SMILES OC(=O)c1cccc(O)c1
Show InChI InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
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PubMed
600n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50336491
PNG
(3-Hydroxy-benzoic acid | 3-Hydroxybenzoate | 3-Hyd...)
Show SMILES OC(=O)c1cccc(O)c1
Show InChI InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
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2.37E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 6 (CA-VI)


(Homo sapiens (Human))
BDBM50336491
PNG
(3-Hydroxy-benzoic acid | 3-Hydroxybenzoate | 3-Hyd...)
Show SMILES OC(=O)c1cccc(O)c1
Show InChI InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
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3.17E+3n/an/an/an/an/an/an/an/a



Gumushane University

Curated by ChEMBL


Assay Description
Inhibition of human CA6 using 4-nitrophenylacetate substrate by esterase assay


Bioorg Med Chem Lett 21: 4259-62 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.071
BindingDB Entry DOI: 10.7270/Q2PC32Q0
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50336491
PNG
(3-Hydroxy-benzoic acid | 3-Hydroxybenzoate | 3-Hyd...)
Show SMILES OC(=O)c1cccc(O)c1
Show InChI InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
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3.53E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50336491
PNG
(3-Hydroxy-benzoic acid | 3-Hydroxybenzoate | 3-Hyd...)
Show SMILES OC(=O)c1cccc(O)c1
Show InChI InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
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4.53E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Dicentrarchus labrax)
BDBM50336491
PNG
(3-Hydroxy-benzoic acid | 3-Hydroxybenzoate | 3-Hyd...)
Show SMILES OC(=O)c1cccc(O)c1
Show InChI InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
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9.83E+4n/an/an/an/an/an/an/an/a



Gumushane University

Curated by ChEMBL


Assay Description
Inhibition of Dicentrarchus labrax CA using 4-nitrophenylacetate substrate by esterase assay


Bioorg Med Chem Lett 21: 4259-62 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.071
BindingDB Entry DOI: 10.7270/Q2PC32Q0
More data for this
Ligand-Target Pair
Procollagen-proline,2-oxoglutarate-4-dioxygenase


(Gallus gallus (Chicken))
BDBM50336491
PNG
(3-Hydroxy-benzoic acid | 3-Hydroxybenzoate | 3-Hyd...)
Show SMILES OC(=O)c1cccc(O)c1
Show InChI InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
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>2.00E+7n/an/an/an/an/an/an/an/a



University of Oulu



Assay Description
Inhibition assay using procollagen-prolin, 2-oxoglutarate 4-dioxygenase.


J Biol Chem 261: 7819-23 (1986)


BindingDB Entry DOI: 10.7270/Q2SJ1J6Z
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50336491
PNG
(3-Hydroxy-benzoic acid | 3-Hydroxybenzoate | 3-Hyd...)
Show SMILES OC(=O)c1cccc(O)c1
Show InChI InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
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n/an/a>1.00E+5n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B expressed in CHO cells assessed as p-nitorphenol production after 2 mins by microplate reader


Eur J Med Chem 46: 4212-8 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.025
BindingDB Entry DOI: 10.7270/Q2FT8MDS
More data for this
Ligand-Target Pair
3-Hydroxybenzoate 6-hydroxylase (3HB6H Y105F)


(Rhodococcus jostii RHA1)
BDBM50336491
PNG
(3-Hydroxy-benzoic acid | 3-Hydroxybenzoate | 3-Hyd...)
Show SMILES OC(=O)c1cccc(O)c1
Show InChI InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
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n/an/an/a 6.44E+5n/an/an/a8.0n/a



Wageningen University



Assay Description
The interaction of 3HB6H (25 uM) with substrate analogs was studied in 50 mM Tris-SO4 (pH 8.0). Dissociation constants (Kd) of enzyme-substrate compl...


J Biol Chem 288: 26235-45 (2013)


Article DOI: 10.1074/jbc.M113.479303
BindingDB Entry DOI: 10.7270/Q2X34W9B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hydroxycarboxylic acid receptor 2


(Homo sapiens (human))
BDBM50336491
PNG
(3-Hydroxy-benzoic acid | 3-Hydroxybenzoate | 3-Hyd...)
Show SMILES OC(=O)c1cccc(O)c1
Show InChI InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
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n/an/an/an/a 2.15E+5n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant GPR109a transfected in african green monkey COS-7 cells after 20 mins by [35S]GTPgammaS binding assay


ACS Med Chem Lett 3: 637-639 (2012)


Article DOI: 10.1021/ml3000676
BindingDB Entry DOI: 10.7270/Q27945RB
More data for this
Ligand-Target Pair
3-Hydroxybenzoate 6-hydroxylase (3HB6H)


(Rhodococcus jostii RHA1)
BDBM50336491
PNG
(3-Hydroxy-benzoic acid | 3-Hydroxybenzoate | 3-Hyd...)
Show SMILES OC(=O)c1cccc(O)c1
Show InChI InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
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n/an/an/a 4.80E+4n/an/an/a8.0n/a



Wageningen University



Assay Description
The interaction of 3HB6H (25 uM) with substrate analogs was studied in 50 mM Tris-SO4 (pH 8.0). Dissociation constants (Kd) of enzyme-substrate compl...


J Biol Chem 288: 26235-45 (2013)


Article DOI: 10.1074/jbc.M113.479303
BindingDB Entry DOI: 10.7270/Q2X34W9B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hydroxycarboxylic acid receptor 1


(Homo sapiens)
BDBM50336491
PNG
(3-Hydroxy-benzoic acid | 3-Hydroxybenzoate | 3-Hyd...)
Show SMILES OC(=O)c1cccc(O)c1
Show InChI InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
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n/an/an/an/a 1.84E+5n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant GPR81 transfected in african green monkey COS-7 cells after 20 mins by [35S]GTPgammaS binding assay


ACS Med Chem Lett 3: 637-639 (2012)


Article DOI: 10.1021/ml3000676
BindingDB Entry DOI: 10.7270/Q27945RB
More data for this
Ligand-Target Pair
3-Hydroxybenzoate 6-hydroxylase (3HB6H H213A)


(Rhodococcus jostii RHA1)
BDBM50336491
PNG
(3-Hydroxy-benzoic acid | 3-Hydroxybenzoate | 3-Hyd...)
Show SMILES OC(=O)c1cccc(O)c1
Show InChI InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
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n/an/an/a 6.10E+4n/an/an/a8.0n/a



Wageningen University



Assay Description
The interaction of 3HB6H (25 uM) with substrate analogs was studied in 50 mM Tris-SO4 (pH 8.0). Dissociation constants (Kd) of enzyme-substrate compl...


J Biol Chem 288: 26235-45 (2013)


Article DOI: 10.1074/jbc.M113.479303
BindingDB Entry DOI: 10.7270/Q2X34W9B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)