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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 163.0
BDBM92753
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Wt: 189.0
BDBM92758
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Wt: 251.9
BDBM50150789
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 9 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
2,6-dichloro-p-hydroquinone 1,2-dioxygenase (PcpA)


(Sphingobium chlorophenolicum)
BDBM50150789
PNG
(2,6-dibromophenol | CHEMBL111507)
Show SMILES Oc1c(Br)cccc1Br
Show InChI InChI=1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
PDB

UniProtKB/TrEMBL

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KEGG
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Article
PubMed
1.30E+4n/an/an/an/an/an/an/an/a



Whitman College



Assay Description
The rate of the enzymatic reaction was determined by measuring product formation by a spectrophotometric assay developed by Xun and co-worker with mo...


Biochemistry 50: 8899-913 (2011)


Article DOI: 10.1021/bi200855m
BindingDB Entry DOI: 10.7270/Q2W957SW
More data for this
Ligand-Target Pair
2,6-dichloro-p-hydroquinone 1,2-dioxygenase (PcpA)


(Sphingobium chlorophenolicum)
BDBM92753
PNG
(2,6-Dichlorophenol | 2,6-Dichlorophenol (2,6-DCP))
Show SMILES Oc1c(Cl)cccc1Cl
Show InChI InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
PDB

UniProtKB/TrEMBL

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KEGG
PC cid
PC sid
UniChem

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Article
PubMed
4.80E+4n/an/an/an/an/an/an/an/a



Whitman College



Assay Description
The rate of the enzymatic reaction was determined by measuring product formation by a spectrophotometric assay developed by Xun and co-worker with mo...


Biochemistry 50: 8899-913 (2011)


Article DOI: 10.1021/bi200855m
BindingDB Entry DOI: 10.7270/Q2W957SW
More data for this
Ligand-Target Pair
2,6-dichloro-p-hydroquinone 1,2-dioxygenase (PcpA)


(Sphingobium chlorophenolicum)
BDBM92758
PNG
(3-Bromocatechol)
Show SMILES Oc1cccc(Br)c1O
Show InChI InChI=1S/C6H5BrO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H
PDB

UniProtKB/TrEMBL

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PC cid
PC sid
UniChem

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Article
PubMed
5.30E+4n/an/an/an/an/an/an/an/a



Whitman College



Assay Description
The rate of the enzymatic reaction was determined by measuring product formation by a spectrophotometric assay developed by Xun and co-worker with mo...


Biochemistry 50: 8899-913 (2011)


Article DOI: 10.1021/bi200855m
BindingDB Entry DOI: 10.7270/Q2W957SW
More data for this
Ligand-Target Pair
2,6-dichloro-p-hydroquinone 1,2-dioxygenase (PcpA)


(Sphingobium chlorophenolicum)
BDBM92758
PNG
(3-Bromocatechol)
Show SMILES Oc1cccc(Br)c1O
Show InChI InChI=1S/C6H5BrO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H
PDB

UniProtKB/TrEMBL

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PC cid
PC sid
UniChem

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Article
PubMed
3.80E+6n/an/an/an/an/an/an/an/a



Whitman College



Assay Description
The rate of the enzymatic reaction was determined by measuring product formation by a spectrophotometric assay developed by Xun and co-worker with mo...


Biochemistry 50: 8899-913 (2011)


Article DOI: 10.1021/bi200855m
BindingDB Entry DOI: 10.7270/Q2W957SW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50150789
PNG
(2,6-dibromophenol | CHEMBL111507)
Show SMILES Oc1c(Br)cccc1Br
Show InChI InChI=1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
PDB

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Article
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibitory effect on human reticulocyte 15-lipoxygenase


J Med Chem 47: 4060-5 (2004)


Article DOI: 10.1021/jm049872s
BindingDB Entry DOI: 10.7270/Q2SX6CPV
More data for this
Ligand-Target Pair
12-Lipoxygenase (12-LOX)


(Homo sapiens (Human))
BDBM50150789
PNG
(2,6-dibromophenol | CHEMBL111507)
Show SMILES Oc1c(Br)cccc1Br
Show InChI InChI=1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
PDB
MMDB

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Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibitory effect on human platelet 12-lipoxygenase


J Med Chem 47: 4060-5 (2004)


Article DOI: 10.1021/jm049872s
BindingDB Entry DOI: 10.7270/Q2SX6CPV
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Homo sapiens (Human))
BDBM50150789
PNG
(2,6-dibromophenol | CHEMBL111507)
Show SMILES Oc1c(Br)cccc1Br
Show InChI InChI=1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
PDB

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Article
PubMed
n/an/an/an/a 1.00E+8n/an/an/an/a



University of Chicago Medical Center

Curated by ChEMBL


Assay Description
Potentiation of GABA responses at human Gamma-aminobutyric acid A receptor alpha-1-beta-2-gamma-2


J Med Chem 45: 3210-21 (2002)


Article DOI: 10.1021/jm010461a
BindingDB Entry DOI: 10.7270/Q2FN17DV
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Homo sapiens (Human))
BDBM50150789
PNG
(2,6-dibromophenol | CHEMBL111507)
Show SMILES Oc1c(Br)cccc1Br
Show InChI InChI=1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
PDB

UniProtKB/SwissProt

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CHEMBL
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PC cid
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UniChem

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Article
PubMed
n/an/an/an/a 1.00E+8n/an/an/an/a



University of Chicago Medical Center

Curated by ChEMBL


Assay Description
Direct activation of human Gamma-aminobutyric acid A receptor alpha-1-beta-2-gamma-2


J Med Chem 45: 3210-21 (2002)


Article DOI: 10.1021/jm010461a
BindingDB Entry DOI: 10.7270/Q2FN17DV
More data for this
Ligand-Target Pair
Pentachlorophenol hydroxylase


(Sphingobium chlorophenolicum)
BDBM92753
PNG
(2,6-Dichlorophenol | 2,6-Dichlorophenol (2,6-DCP))
Show SMILES Oc1c(Cl)cccc1Cl
Show InChI InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
UniProtKB/SwissProt

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KEGG
PC cid
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Article
PubMed
n/an/an/a 4.55E+4n/an/an/an/an/a



University of Colorado Boulder



Assay Description
Formation of the hydroxylated product and depletion of NADPH were measured following ethyl acetate extraction of the reaction mixture.


Biochemistry 51: 3848-60 (2012)


Article DOI: 10.1021/bi300261p
BindingDB Entry DOI: 10.7270/Q24T6H0M
More data for this
Ligand-Target Pair