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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Gamma-butyrobetaine dioxygenase' and Ligand = 'BDBM50193145'   
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))
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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Article
PubMed
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))
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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Article
PubMed
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))
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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Article
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 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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Article
PubMed
n/an/an/a 1.22E+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