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BDBM50028971 CHEMBL3335713

SMILES: Br[Se]c1ccccc1

InChI Key: InChIKey=LCEFEIBEOBPPSJ-UHFFFAOYSA-N

Data: 5 IC50  2 Kd

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 7 hits for monomerid = 50028971   
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
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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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))
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))
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/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
MMDB

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Article
PubMed
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))
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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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))
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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CHEMBL
PC cid
PC sid
UniChem

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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
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

Reactome pathway
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CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
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