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BDBM50031472 1,2,3-Trihydroxybenzene, XIV::CHEMBL307145::Pyrogallol (10)::benzene-1,2,3-triol::pyrogallol

SMILES: Oc1cccc(O)c1O

InChI Key: InChIKey=WQGWDDDVZFFDIG-UHFFFAOYSA-N

Data: 9 KI  4 IC50

PDB links: 4 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 = 50031472   
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 4


(Homo sapiens (Human))
BDBM50031472
PNG
(1,2,3-Trihydroxybenzene, XIV | CHEMBL307145 | Pyro...)
Show SMILES Oc1cccc(O)c1O
Show InChI InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
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490n/an/an/an/an/an/an/an/a



Agri Ibrahim Çeçen University



Assay Description
Kinetic studies were performed using the esterase activity method, with 4-nitrophenyl acetate (NPA) as substrate.


J Enzyme Inhib Med Chem 27: 880-5 (2012)


Article DOI: 10.3109/14756366.2011.637202
BindingDB Entry DOI: 10.7270/Q2VH5MRR
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50031472
PNG
(1,2,3-Trihydroxybenzene, XIV | CHEMBL307145 | Pyro...)
Show SMILES Oc1cccc(O)c1O
Show InChI InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
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520n/an/an/an/an/an/an/an/a



Agri Ibrahim Çeçen University



Assay Description
Kinetic studies were performed using the esterase activity method, with 4-nitrophenyl acetate (NPA) as substrate.


J Enzyme Inhib Med Chem 27: 880-5 (2012)


Article DOI: 10.3109/14756366.2011.637202
BindingDB Entry DOI: 10.7270/Q2VH5MRR
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 6 (CA-VI)


(Homo sapiens (Human))
BDBM50031472
PNG
(1,2,3-Trihydroxybenzene, XIV | CHEMBL307145 | Pyro...)
Show SMILES Oc1cccc(O)c1O
Show InChI InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
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520n/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 2


(Homo sapiens (Human))
BDBM50031472
PNG
(1,2,3-Trihydroxybenzene, XIV | CHEMBL307145 | Pyro...)
Show SMILES Oc1cccc(O)c1O
Show InChI InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
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540n/an/an/an/an/an/an/an/a



Gumushane University

Curated by ChEMBL


Assay Description
Inhibition of human CA2 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
3D
3D Structure (docked)
Carbonic anhydrase


(Dicentrarchus labrax)
BDBM50031472
PNG
(1,2,3-Trihydroxybenzene, XIV | CHEMBL307145 | Pyro...)
Show SMILES Oc1cccc(O)c1O
Show InChI InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
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4.39E+3n/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
Carbonic anhydrase 6 (CA-VI)


(Homo sapiens (Human))
BDBM50031472
PNG
(1,2,3-Trihydroxybenzene, XIV | CHEMBL307145 | Pyro...)
Show SMILES Oc1cccc(O)c1O
Show InChI InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
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6.83E+3n/an/an/an/an/an/an/an/a



Agri Ibrahim Çeçen University



Assay Description
Kinetic studies were performed using the esterase activity method, with 4-nitrophenyl acetate (NPA) as substrate.


J Enzyme Inhib Med Chem 27: 880-5 (2012)


Article DOI: 10.3109/14756366.2011.637202
BindingDB Entry DOI: 10.7270/Q2VH5MRR
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50031472
PNG
(1,2,3-Trihydroxybenzene, XIV | CHEMBL307145 | Pyro...)
Show SMILES Oc1cccc(O)c1O
Show InChI InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
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7.35E+3n/an/an/an/an/an/an/an/a



Agri Ibrahim Çeçen University



Assay Description
Kinetic studies were performed using the esterase activity method, with 4-nitrophenyl acetate (NPA) as substrate.


J Enzyme Inhib Med Chem 27: 880-5 (2012)


Article DOI: 10.3109/14756366.2011.637202
BindingDB Entry DOI: 10.7270/Q2VH5MRR
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50031472
PNG
(1,2,3-Trihydroxybenzene, XIV | CHEMBL307145 | Pyro...)
Show SMILES Oc1cccc(O)c1O
Show InChI InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
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7.41E+3n/an/an/an/an/an/an/an/a



Gumushane University

Curated by ChEMBL


Assay Description
Inhibition of human CA1 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))
BDBM50031472
PNG
(1,2,3-Trihydroxybenzene, XIV | CHEMBL307145 | Pyro...)
Show SMILES Oc1cccc(O)c1O
Show InChI InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
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3.00E+4n/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
alpha-Glucosidase (α-Glucosidase)


(Rattus norvegicus (Rat))
BDBM50031472
PNG
(1,2,3-Trihydroxybenzene, XIV | CHEMBL307145 | Pyro...)
Show SMILES Oc1cccc(O)c1O
Show InChI InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
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n/an/a>5.00E+5n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of rat intestinal sucrase


Bioorg Med Chem Lett 18: 812-5 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.032
BindingDB Entry DOI: 10.7270/Q2MG7QC9
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50031472
PNG
(1,2,3-Trihydroxybenzene, XIV | CHEMBL307145 | Pyro...)
Show SMILES Oc1cccc(O)c1O
Show InChI InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
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n/an/a 1.44E+5n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of COX2


J Nat Prod 68: 985-91 (2005)


Article DOI: 10.1021/np049655u
BindingDB Entry DOI: 10.7270/Q27S7PN5
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Bos taurus)
BDBM50031472
PNG
(1,2,3-Trihydroxybenzene, XIV | CHEMBL307145 | Pyro...)
Show SMILES Oc1cccc(O)c1O
Show InChI InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
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n/an/a 4.00E+3n/an/an/an/an/an/a



Westfälische Wilhelms-Universität Münster

Curated by ChEMBL


Assay Description
5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)


J Med Chem 40: 3773-80 (1997)


Article DOI: 10.1021/jm970292n
BindingDB Entry DOI: 10.7270/Q20R9NJN
More data for this
Ligand-Target Pair
Autoinducer 2-binding periplasmic protein luxP


(Vibrio harveyi)
BDBM50031472
PNG
(1,2,3-Trihydroxybenzene, XIV | CHEMBL307145 | Pyro...)
Show SMILES Oc1cccc(O)c1O
Show InChI InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
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n/an/a 2.00E+3n/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Antagonist activity at LuxP receptor in Vibrio harveyi MM32 assessed as inhibition of autoinducer2-mediated quorum sensing after 3 to 4 hrs


Bioorg Med Chem Lett 18: 1567-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.081
BindingDB Entry DOI: 10.7270/Q2DB81KV
More data for this
Ligand-Target Pair