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Compile Data Set for Download or QSAR

Found 54 hits with Last Name = 'kochan' and Initial = 'gt'   
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
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM34233
PNG
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
PDB
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n/an/a 690n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 1 min using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM34233
PNG
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
PDB
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n/an/a 710n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 10 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM34233
PNG
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
PDB
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n/an/a 720n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 25 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM34233
PNG
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
PDB
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n/an/a 760n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 15 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM34233
PNG
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
PDB
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n/an/a 830n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 20 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028968
PNG
(CHEMBL3335712)
Show SMILES Cl[Se]c1ccccc1
Show InChI InChI=1S/C6H5ClSe/c7-8-6-4-2-1-3-5-6/h1-5H
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n/an/a 2.20E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 25 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028971
PNG
(CHEMBL3335713)
Show SMILES Br[Se]c1ccccc1
Show InChI InChI=1S/C6H5BrSe/c7-8-6-4-2-1-3-5-6/h1-5H
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n/an/a 2.30E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 25 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028972
PNG
(BENZENE SELENOIC ACID | Benzene Selenoic Acid)
Show SMILES O[Se](=O)c1ccccc1
Show InChI InChI=1S/C6H6O2Se/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)
PDB
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n/an/a 2.60E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 25 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028968
PNG
(CHEMBL3335712)
Show SMILES Cl[Se]c1ccccc1
Show InChI InChI=1S/C6H5ClSe/c7-8-6-4-2-1-3-5-6/h1-5H
PDB
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n/an/a 2.90E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 20 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028971
PNG
(CHEMBL3335713)
Show SMILES Br[Se]c1ccccc1
Show InChI InChI=1S/C6H5BrSe/c7-8-6-4-2-1-3-5-6/h1-5H
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 20 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028968
PNG
(CHEMBL3335712)
Show SMILES Cl[Se]c1ccccc1
Show InChI InChI=1S/C6H5ClSe/c7-8-6-4-2-1-3-5-6/h1-5H
PDB
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n/an/a 3.20E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 15 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028971
PNG
(CHEMBL3335713)
Show SMILES Br[Se]c1ccccc1
Show InChI InChI=1S/C6H5BrSe/c7-8-6-4-2-1-3-5-6/h1-5H
PDB
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n/an/a 3.40E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 10 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028971
PNG
(CHEMBL3335713)
Show SMILES Br[Se]c1ccccc1
Show InChI InChI=1S/C6H5BrSe/c7-8-6-4-2-1-3-5-6/h1-5H
PDB
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n/an/a 3.40E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 15 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028968
PNG
(CHEMBL3335712)
Show SMILES Cl[Se]c1ccccc1
Show InChI InChI=1S/C6H5ClSe/c7-8-6-4-2-1-3-5-6/h1-5H
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n/an/a 4.00E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 10 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028972
PNG
(BENZENE SELENOIC ACID | Benzene Selenoic Acid)
Show SMILES O[Se](=O)c1ccccc1
Show InChI InChI=1S/C6H6O2Se/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)
PDB
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n/an/a 4.70E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 20 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028968
PNG
(CHEMBL3335712)
Show SMILES Cl[Se]c1ccccc1
Show InChI InChI=1S/C6H5ClSe/c7-8-6-4-2-1-3-5-6/h1-5H
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n/an/a 5.10E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 1 min using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM43362
PNG
(MLS000069752 | N,N-dimethylcarbamodithioic acid (d...)
Show SMILES CN(C)C(=S)SSC(=S)N(C)C
Show InChI InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3
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n/an/a 5.80E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 25 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028972
PNG
(BENZENE SELENOIC ACID | Benzene Selenoic Acid)
Show SMILES O[Se](=O)c1ccccc1
Show InChI InChI=1S/C6H6O2Se/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)
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n/an/a 6.30E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 15 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028971
PNG
(CHEMBL3335713)
Show SMILES Br[Se]c1ccccc1
Show InChI InChI=1S/C6H5BrSe/c7-8-6-4-2-1-3-5-6/h1-5H
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n/an/a 7.10E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 1 min using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM43362
PNG
(MLS000069752 | N,N-dimethylcarbamodithioic acid (d...)
Show SMILES CN(C)C(=S)SSC(=S)N(C)C
Show InChI InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3
PDB
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n/an/a 7.90E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 20 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028972
PNG
(BENZENE SELENOIC ACID | Benzene Selenoic Acid)
Show SMILES O[Se](=O)c1ccccc1
Show InChI InChI=1S/C6H6O2Se/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)
PDB
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n/an/a 1.10E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 10 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM43362
PNG
(MLS000069752 | N,N-dimethylcarbamodithioic acid (d...)
Show SMILES CN(C)C(=S)SSC(=S)N(C)C
Show InChI InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3
PDB
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n/an/a 1.40E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 15 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028967
PNG
(CHEMBL3335714)
Show SMILES O[Se]c1ccccc1
Show InChI InChI=1S/C6H6OSe/c7-8-6-4-2-1-3-5-6/h1-5,7H
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n/an/a 1.70E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 25 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028967
PNG
(CHEMBL3335714)
Show SMILES O[Se]c1ccccc1
Show InChI InChI=1S/C6H6OSe/c7-8-6-4-2-1-3-5-6/h1-5,7H
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n/an/a 1.90E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 20 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028967
PNG
(CHEMBL3335714)
Show SMILES O[Se]c1ccccc1
Show InChI InChI=1S/C6H6OSe/c7-8-6-4-2-1-3-5-6/h1-5,7H
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n/an/a 2.60E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 15 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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n/an/a 3.20E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 20 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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n/an/a 3.30E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 10 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM43362
PNG
(MLS000069752 | N,N-dimethylcarbamodithioic acid (d...)
Show SMILES CN(C)C(=S)SSC(=S)N(C)C
Show InChI InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3
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n/an/a 3.40E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 10 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028972
PNG
(BENZENE SELENOIC ACID | Benzene Selenoic Acid)
Show SMILES O[Se](=O)c1ccccc1
Show InChI InChI=1S/C6H6O2Se/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)
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n/an/a 3.50E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 1 min using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028967
PNG
(CHEMBL3335714)
Show SMILES O[Se]c1ccccc1
Show InChI InChI=1S/C6H6OSe/c7-8-6-4-2-1-3-5-6/h1-5,7H
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n/an/a 3.50E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 10 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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n/an/a 3.60E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 1 min using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028969
PNG
(CHEMBL3122204)
Show SMILES [Se]([Se]c1ccccc1)c1ccccc1
Show InChI InChI=1S/C12H10Se2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H
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n/an/a 3.90E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 25 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028969
PNG
(CHEMBL3122204)
Show SMILES [Se]([Se]c1ccccc1)c1ccccc1
Show InChI InChI=1S/C12H10Se2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H
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n/an/a 4.20E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 20 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028969
PNG
(CHEMBL3122204)
Show SMILES [Se]([Se]c1ccccc1)c1ccccc1
Show InChI InChI=1S/C12H10Se2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H
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n/an/a 4.70E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 10 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028969
PNG
(CHEMBL3122204)
Show SMILES [Se]([Se]c1ccccc1)c1ccccc1
Show InChI InChI=1S/C12H10Se2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H
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n/an/a 4.90E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 15 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028967
PNG
(CHEMBL3335714)
Show SMILES O[Se]c1ccccc1
Show InChI InChI=1S/C6H6OSe/c7-8-6-4-2-1-3-5-6/h1-5,7H
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n/an/a 5.40E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 1 min using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028969
PNG
(CHEMBL3122204)
Show SMILES [Se]([Se]c1ccccc1)c1ccccc1
Show InChI InChI=1S/C12H10Se2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H
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n/an/a 5.50E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 1 min using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM43362
PNG
(MLS000069752 | N,N-dimethylcarbamodithioic acid (d...)
Show SMILES CN(C)C(=S)SSC(=S)N(C)C
Show InChI InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3
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n/an/a 5.60E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 1 min using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028967
PNG
(CHEMBL3335714)
Show SMILES O[Se]c1ccccc1
Show InChI InChI=1S/C6H6OSe/c7-8-6-4-2-1-3-5-6/h1-5,7H
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n/an/an/a>2.00E+5n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to human BBOX in presence of Fe(II) by tryptophan fluorescence quenching binding assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028969
PNG
(CHEMBL3122204)
Show SMILES [Se]([Se]c1ccccc1)c1ccccc1
Show InChI InChI=1S/C12H10Se2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H
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n/an/an/a>2.00E+5n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to human BBOX in presence of Fe(II) by tryptophan fluorescence quenching binding assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM43362
PNG
(MLS000069752 | N,N-dimethylcarbamodithioic acid (d...)
Show SMILES CN(C)C(=S)SSC(=S)N(C)C
Show InChI InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3
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n/an/an/a 3.50E+4n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to human BBOX in presence of Fe(II) by tryptophan fluorescence quenching binding assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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n/an/an/a 1.30E+4n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to human BBOX in presence of Fe(II) by tryptophan fluorescence quenching binding assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028969
PNG
(CHEMBL3122204)
Show SMILES [Se]([Se]c1ccccc1)c1ccccc1
Show InChI InChI=1S/C12H10Se2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H
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n/an/an/a>2.00E+5n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to human BBOX by tryptophan fluorescence quenching binding assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028967
PNG
(CHEMBL3335714)
Show SMILES O[Se]c1ccccc1
Show InChI InChI=1S/C6H6OSe/c7-8-6-4-2-1-3-5-6/h1-5,7H
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n/an/an/a>2.00E+5n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to human BBOX by tryptophan fluorescence quenching binding assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028972
PNG
(BENZENE SELENOIC ACID | Benzene Selenoic Acid)
Show SMILES O[Se](=O)c1ccccc1
Show InChI InChI=1S/C6H6O2Se/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)
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PubMed
n/an/an/a 7.60E+3n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to human BBOX by tryptophan fluorescence quenching binding assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028971
PNG
(CHEMBL3335713)
Show SMILES Br[Se]c1ccccc1
Show InChI InChI=1S/C6H5BrSe/c7-8-6-4-2-1-3-5-6/h1-5H
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PubMed
n/an/an/a 1.30E+4n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to human BBOX by tryptophan fluorescence quenching binding assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028968
PNG
(CHEMBL3335712)
Show SMILES Cl[Se]c1ccccc1
Show InChI InChI=1S/C6H5ClSe/c7-8-6-4-2-1-3-5-6/h1-5H
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PubMed
n/an/an/a 9.40E+3n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to human BBOX by tryptophan fluorescence quenching binding assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM34233
PNG
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
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PubMed
n/an/an/a 3.60E+3n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to human BBOX by tryptophan fluorescence quenching binding assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028972
PNG
(BENZENE SELENOIC ACID | Benzene Selenoic Acid)
Show SMILES O[Se](=O)c1ccccc1
Show InChI InChI=1S/C6H6O2Se/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)
PDB
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Article
PubMed
n/an/an/a 1.20E+4n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to human BBOX in presence of Fe(II) by tryptophan fluorescence quenching binding assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))
BDBM50028971
PNG
(CHEMBL3335713)
Show SMILES Br[Se]c1ccccc1
Show InChI InChI=1S/C6H5BrSe/c7-8-6-4-2-1-3-5-6/h1-5H
PDB
MMDB

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Article
PubMed
n/an/an/a 1.10E+4n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to human BBOX in presence of Fe(II) by tryptophan fluorescence quenching binding assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
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