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BDBM50336491 3-Hydroxy-benzoic acid::3-Hydroxybenzoate::3-Hydroxybenzoate, II::3-hydroxybenzoic acid::CHEMBL65369

SMILES: OC(=O)c1cccc(O)c1

InChI Key: InChIKey=IJFXRHURBJZNAO-UHFFFAOYSA-N

Data: 7 KI  1 IC50  3 Kd  2 EC50

PDB links: 8 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 50336491   
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
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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Article
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)

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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PubMed
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)

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)

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)

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)

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)

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.


Citation and Details
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/an/an/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)

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

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


Citation and Details
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/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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PubMed
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)

More data for this
Ligand-Target Pair
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

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


Citation and Details
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/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)