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PubMed code 24571165

Compile data set for download or QSAR
Found 55 hits of Enzyme Inhibition Constant Data   
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))		BDBM50007906
PNG
(Meldonium)
Show SMILES C[N+](C)(C)NCCC([O-])=O
Show InChI InChI=1S/C6H14N2O2/c1-8(2,3)7-5-4-6(9)10/h7H,4-5H2,1-3H3
PDB
MMDB

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PubMed
 1.60E+4n/an/an/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of BBOX (unknown origin)

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50008027
PNG
(CHEMBL3234384)
Show SMILES CN(CCC([O-])=O)[N+](C)(C)C
Show InChI InChI=1S/C7H16N2O2/c1-8(9(2,3)4)6-5-7(10)11/h5-6H2,1-4H3
PDB
MMDB

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n/an/a 90n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50007999
PNG
(CHEMBL3234371)
Show SMILES [Cl-].C[N+](C)(C)CCCP(O)(O)=O
Show InChI InChI=1S/C6H16NO3P.ClH/c1-7(2,3)5-4-6-11(8,9)10;/h4-6H2,1-3H3,(H-,8,9,10);1H
PDB
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n/an/a 100n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50007967
PNG
(CHEMBL3234364)
Show SMILES [Cl-].C[N+](C)(CCCl)CCCC(O)=O
Show InChI InChI=1S/C8H16ClNO2.ClH/c1-10(2,7-5-9)6-3-4-8(11)12;/h3-7H2,1-2H3;1H
PDB
MMDB

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n/an/a 260n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50007936
PNG
(CHEMBL3234354)
Show SMILES [Cl-].C[N+]1(CCCC(O)=O)CCCC1
Show InChI InChI=1S/C9H17NO2.ClH/c1-10(6-2-3-7-10)8-4-5-9(11)12;/h2-8H2,1H3;1H
PDB
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n/an/a 490n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50008009
PNG
(CHEMBL3234372)
Show SMILES C[N+](C)(C)CCCP([O-])=O
Show InChI InChI=1S/C6H16NO2P/c1-7(2,3)5-4-6-10(8)9/h10H,4-6H2,1-3H3
PDB
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n/an/a 520n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50008011
PNG
(CHEMBL3234373)
Show SMILES CC[N+](C)(C)CCCP([O-])=O
Show InChI InChI=1S/C7H18NO2P/c1-4-8(2,3)6-5-7-11(9)10/h11H,4-7H2,1-3H3
PDB
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n/an/a 530n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50007934
PNG
(CHEMBL3234352)
Show SMILES [Cl-].C[N+](C)(CCF)CCCC(O)=O
Show InChI InChI=1S/C8H16FNO2.ClH/c1-10(2,7-5-9)6-3-4-8(11)12;/h3-7H2,1-2H3;1H
PDB
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n/an/a 610n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50007915
PNG
(CHEMBL3234348)
Show SMILES C[N+](C)(CCCC([O-])=O)C1CCC1
Show InChI InChI=1S/C10H19NO2/c1-11(2,9-5-3-6-9)8-4-7-10(12)13/h9H,3-8H2,1-2H3
PDB
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n/an/a 810n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50007968
PNG
(CHEMBL3234365)
Show SMILES [Cl-].C[N+](C)(CCBr)CCCC(O)=O
Show InChI InChI=1S/C8H16BrNO2.ClH/c1-10(2,7-5-9)6-3-4-8(11)12;/h3-7H2,1-2H3;1H
PDB
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n/an/a 1.20E+3n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50007940
PNG
(CHEMBL3234358)
Show SMILES C[N+](C)(CCCC([O-])=O)CC#C
Show InChI InChI=1S/C9H15NO2/c1-4-7-10(2,3)8-5-6-9(11)12/h1H,5-8H2,2-3H3
PDB
MMDB

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n/an/a 1.40E+3n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50007974
PNG
(CHEMBL3234370)
Show SMILES C[N+](C)(C)CCCS([O-])(=O)=O
Show InChI InChI=1S/C6H15NO3S/c1-7(2,3)5-4-6-11(8,9)10/h4-6H2,1-3H3
PDB
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n/an/a 1.70E+3n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50007914
PNG
(CHEMBL3234347)
Show SMILES C[N+](C)(CCCC([O-])=O)C1CC1
Show InChI InChI=1S/C9H17NO2/c1-10(2,8-5-6-8)7-3-4-9(11)12/h8H,3-7H2,1-2H3
PDB
MMDB

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n/an/a 2.10E+3n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50007938
PNG
(CHEMBL3234356)
Show SMILES C[N+](C)(CCCC([O-])=O)CC=C
Show InChI InChI=1S/C9H17NO2/c1-4-7-10(2,3)8-5-6-9(11)12/h4H,1,5-8H2,2-3H3
PDB
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n/an/a 2.70E+3n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50008031
PNG
(CHEMBL3234387)
Show SMILES CCN(CCC([O-])=O)[N+](C)(C)C
Show InChI InChI=1S/C8H18N2O2/c1-5-9(10(2,3)4)7-6-8(11)12/h5-7H2,1-4H3
PDB
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n/an/a 2.80E+3n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50008030
PNG
(CHEMBL3234386)
Show SMILES CCC[N+](C)(C)N(C)CCC([O-])=O
Show InChI InChI=1S/C9H20N2O2/c1-5-8-11(3,4)10(2)7-6-9(12)13/h5-8H2,1-4H3
PDB
MMDB

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n/an/a 3.10E+3n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50007908
PNG
(CHEMBL3234342)
Show SMILES CC[N+](C)(C)CCCC([O-])=O
Show InChI InChI=1S/C8H17NO2/c1-4-9(2,3)7-5-6-8(10)11/h4-7H2,1-3H3
PDB
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n/an/a 3.30E+3n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50007973
PNG
(CHEBI:17237 | CHEMBL3234369)
Show SMILES C[N+](C)(C)C\C=C\C([O-])=O
Show InChI InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/b5-4+
PDB
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n/an/a 3.80E+3n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50007939
PNG
(CHEMBL3234357)
Show SMILES CC(C)[N+](C)(C)CCCC([O-])=O
Show InChI InChI=1S/C9H19NO2/c1-8(2)10(3,4)7-5-6-9(11)12/h8H,5-7H2,1-4H3
PDB
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n/an/a 5.70E+3n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50007995
PNG
(ETHYL DIMETHYL AMMONIO PROPANE SULFONATE)
Show SMILES CC[N+](C)(C)CCCS([O-])(=O)=O
Show InChI InChI=1S/C7H17NO3S/c1-4-8(2,3)6-5-7-12(9,10)11/h4-7H2,1-3H3
PDB
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n/an/a 6.70E+3n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50008024
PNG
(CHEMBL3234381)
Show SMILES C[N+](C)(NCCC([O-])=O)C=C
Show InChI InChI=1S/C7H14N2O2/c1-4-9(2,3)8-6-5-7(10)11/h4,8H,1,5-6H2,2-3H3
PDB
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n/an/a 6.80E+3n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50008028
PNG
(CHEMBL3234385)
Show SMILES CC[N+](C)(C)N(C)CCC([O-])=O
Show InChI InChI=1S/C8H18N2O2/c1-5-10(3,4)9(2)7-6-8(11)12/h5-7H2,1-4H3
PDB
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n/an/a 7.20E+3n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50008025
PNG
(CHEMBL3234382)
Show SMILES [Br-].C[N+](C)(CCCl)NCCC(O)=O
Show InChI InChI=1S/C7H15ClN2O2.BrH/c1-10(2,6-4-8)9-5-3-7(11)12;/h9H,3-6H2,1-2H3;1H
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n/an/a 1.02E+4n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50008026
PNG
(CHEMBL3234383)
Show SMILES [Br-].C[N+](C)(CC#C)NCCC(O)=O
Show InChI InChI=1S/C8H14N2O2.BrH/c1-4-7-10(2,3)9-6-5-8(11)12;/h1,9H,5-7H2,2-3H3;1H
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n/an/a 2.40E+4n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50007906
PNG
(Meldonium)
Show SMILES C[N+](C)(C)NCCC([O-])=O
Show InChI InChI=1S/C6H14N2O2/c1-8(2,3)7-5-4-6(9)10/h7H,4-5H2,1-3H3
PDB
MMDB

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n/an/a 6.20E+4n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50008034
PNG
(CHEMBL3234389)
Show SMILES C[N+](C)(C)NCCS([O-])(=O)=O
Show InChI InChI=1S/C5H14N2O3S/c1-7(2,3)6-4-5-11(8,9)10/h6H,4-5H2,1-3H3
PDB
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n/an/a 8.70E+4n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50007909
PNG
(CHEMBL3234343)
Show SMILES CC[N+](C)(CC)CCCC([O-])=O
Show InChI InChI=1S/C9H19NO2/c1-4-10(3,5-2)8-6-7-9(11)12/h4-8H2,1-3H3
PDB
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n/an/a 1.00E+5n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50008046
PNG
(CHEMBL3234390)
Show SMILES [I-].C[N+](C)(C)NCCP(O)(O)=O
Show InChI InChI=1S/C5H15N2O3P.HI/c1-7(2,3)6-4-5-11(8,9)10;/h6H,4-5H2,1-3H3,(H-,8,9,10);1H
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n/an/a 1.17E+5n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50008020
PNG
(CHEMBL3234378)
Show SMILES C[N+](C)(CC=C)NCCC([O-])=O
Show InChI InChI=1S/C8H16N2O2/c1-4-7-10(2,3)9-6-5-8(11)12/h4,9H,1,5-7H2,2-3H3
PDB
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n/an/a 1.19E+5n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50007964
PNG
(CHEMBL3234363)
Show SMILES C[N+](C)(CCCC([O-])=O)C=C
Show InChI InChI=1S/C8H15NO2/c1-4-9(2,3)7-5-6-8(10)11/h4H,1,5-7H2,2-3H3
PDB
MMDB

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n/an/a 1.27E+5n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50008018
PNG
(CHEMBL3234377)
Show SMILES CC[N+](C)(C)NCCC([O-])=O
Show InChI InChI=1S/C7H16N2O2/c1-4-9(2,3)8-6-5-7(10)11/h8H,4-6H2,1-3H3
PDB
MMDB

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n/an/a 1.40E+5n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50007941
PNG
(CHEMBL3234359)
Show SMILES C[N+](C)(CCl)CCCC([O-])=O
Show InChI InChI=1S/C7H14ClNO2/c1-9(2,6-8)5-3-4-7(10)11/h3-6H2,1-2H3
PDB
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n/an/a 2.68E+5n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50007970
PNG
(CHEMBL3234367)
Show SMILES CC(CCC([O-])=O)[N+](C)(C)C
Show InChI InChI=1S/C8H17NO2/c1-7(9(2,3)4)5-6-8(10)11/h7H,5-6H2,1-4H3
PDB
MMDB

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n/an/a 3.43E+5n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50008015
PNG
(CHEMBL3234376)
Show SMILES OC(=O)\C=C\C(O)=O.C[S+](C)CCCC([O-])=O
Show InChI InChI=1S/C6H12O2S.C4H4O4/c1-9(2)5-3-4-6(7)8;5-3(6)1-2-4(7)8/h3-5H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
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n/an/a 3.88E+5n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50007971
PNG
(CHEMBL3234368)
Show SMILES [Cl-].C[N+](C)(C)CC(Cl)CC(O)=O
Show InChI InChI=1S/C7H14ClNO2.ClH/c1-9(2,3)5-6(8)4-7(10)11;/h6H,4-5H2,1-3H3;1H
PDB
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n/an/a 4.59E+5n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50007920
PNG
(CHEMBL3234349)
Show SMILES C[N+](C)(CCCC([O-])=O)C1CCCC1
Show InChI InChI=1S/C11H21NO2/c1-12(2,9-5-8-11(13)14)10-6-3-4-7-10/h10H,3-9H2,1-2H3
PDB
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n/an/a>1.00E+6n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50008014
PNG
(CHEMBL3234375)
Show SMILES C[N+](C)(C)CCCCC([O-])=O
Show InChI InChI=1S/C8H17NO2/c1-9(2,3)7-5-4-6-8(10)11/h4-7H2,1-3H3
PDB
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n/an/a>1.00E+6n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50008032
PNG
(CHEMBL3233026)
Show SMILES [Cl-].CC[N+](C)(CC)NCCC(O)=O
Show InChI InChI=1S/C8H18N2O2.ClH/c1-4-10(3,5-2)9-7-6-8(11)12;/h9H,4-7H2,1-3H3;1H
PDB
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n/an/a>1.00E+6n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50008023
PNG
(CHEMBL3234380)
Show SMILES C[N+](C)(CCO)NCCC([O-])=O
Show InChI InChI=1S/C7H16N2O3/c1-9(2,5-6-10)8-4-3-7(11)12/h8,10H,3-6H2,1-2H3
PDB
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n/an/a 1.00E+6n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50007912
PNG
(CHEMBL3234345)
Show SMILES CCCC[N+](C)(C)CCCC([O-])=O
Show InChI InChI=1S/C10H21NO2/c1-4-5-8-11(2,3)9-6-7-10(12)13/h4-9H2,1-3H3
PDB
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n/an/a>1.00E+6n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50007913
PNG
(CHEMBL3234346)
Show SMILES C[N+](C)(CCCC([O-])=O)Cc1ccccc1
Show InChI InChI=1S/C13H19NO2/c1-14(2,10-6-9-13(15)16)11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50008021
PNG
(CHEMBL3234379)
Show SMILES CC(C)[N+](C)(C)NCCC([O-])=O
Show InChI InChI=1S/C8H18N2O2/c1-7(2)10(3,4)9-6-5-8(11)12/h7,9H,5-6H2,1-4H3
PDB
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n/an/a>1.00E+6n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50008013
PNG
(CHEMBL3234374)
Show SMILES [Cl-].C[N+](C)(C)CCCc1nnn[nH]1
Show InChI InChI=1S/C7H16N5.ClH/c1-12(2,3)6-4-5-7-8-10-11-9-7;/h4-6H2,1-3H3,(H,8,9,10,11);1H/q+1;/p-1
PDB
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n/an/a>1.00E+6n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50007935
PNG
(CHEMBL3234353)
Show SMILES Cl.OC(=O)CCCN1CCCC1
Show InChI InChI=1S/C8H15NO2.ClH/c10-8(11)4-3-7-9-5-1-2-6-9;/h1-7H2,(H,10,11);1H
PDB
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n/an/a 1.00E+6n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50007937
PNG
(CHEMBL3234355)
Show SMILES CCC[N+](C)(C)CCCC([O-])=O
Show InChI InChI=1S/C9H19NO2/c1-4-7-10(2,3)8-5-6-9(11)12/h4-8H2,1-3H3
PDB
MMDB

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n/an/a>1.00E+6n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50007931
PNG
(CHEMBL3234351)
Show SMILES C[N+](C)(CCCC([O-])=O)CC1CCC1
Show InChI InChI=1S/C11H21NO2/c1-12(2,8-4-7-11(13)14)9-10-5-3-6-10/h10H,3-9H2,1-2H3
PDB
MMDB

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n/an/a>1.00E+6n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50007911
PNG
(CHEMBL3234344)
Show SMILES C[N+](C)(CCO)CCCC([O-])=O
Show InChI InChI=1S/C8H17NO3/c1-9(2,6-7-10)5-3-4-8(11)12/h10H,3-7H2,1-2H3
PDB
MMDB

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n/an/a 1.00E+6n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50007943
PNG
(CHEMBL3234361)
Show SMILES C[N+](C)(CI)CCCC([O-])=O
Show InChI InChI=1S/C7H14INO2/c1-9(2,6-8)5-3-4-7(10)11/h3-6H2,1-2H3
PDB
MMDB

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n/an/a 1.00E+6n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50007969
PNG
(CHEMBL3234366)
Show SMILES C[N+](C)(C)C1CCCC(C1)C([O-])=O
Show InChI InChI=1S/C10H19NO2/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h8-9H,4-7H2,1-3H3
PDB
MMDB

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n/an/a>1.00E+6n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50008033
PNG
(CHEMBL3234388)
Show SMILES C[N+](C)(CCN)NCCC([O-])=O
Show InChI InChI=1S/C7H17N3O2/c1-10(2,6-4-8)9-5-3-7(11)12/h9H,3-6,8H2,1-2H3
PDB
MMDB

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n/an/a>1.00E+6n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50007961
PNG
(CHEMBL3234362)
Show SMILES COC[N+](C)(C)CCCC([O-])=O
Show InChI InChI=1S/C8H17NO3/c1-9(2,7-12-3)6-4-5-8(10)11/h4-7H2,1-3H3
PDB
MMDB

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n/an/a>1.00E+6n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50007942
PNG
(CHEMBL3234360)
Show SMILES C[N+](C)(CBr)CCCC([O-])=O
Show InChI InChI=1S/C7H14BrNO2/c1-9(2,6-8)5-3-4-7(10)11/h3-6H2,1-2H3
PDB
MMDB

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n/an/a>1.00E+6n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50007928
PNG
(CHEMBL3234350)
Show SMILES C[N+](C)(CCCC([O-])=O)CC1CC1
Show InChI InChI=1S/C10H19NO2/c1-11(2,8-9-5-6-9)7-3-4-10(12)13/h9H,3-8H2,1-2H3
PDB
MMDB

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n/an/a>1.00E+6n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50007970
PNG
(CHEMBL3234367)
Show SMILES CC(CCC([O-])=O)[N+](C)(C)C
Show InChI InChI=1S/C8H17NO2/c1-7(9(2,3)4)5-6-8(10)11/h7H,5-6H2,1-4H3
PDB
MMDB

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n/an/an/a 4.10E+3n/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Binding affinity to purified human BBOX by isothermal titration calorimetry analysis

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens (Human))		BDBM50008027
PNG
(CHEMBL3234384)
Show SMILES CN(CCC([O-])=O)[N+](C)(C)C
Show InChI InChI=1S/C7H16N2O2/c1-8(9(2,3)4)6-5-7(10)11/h5-6H2,1-4H3
PDB
MMDB

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n/an/an/a 9.30E+3n/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Binding affinity to purified human BBOX by isothermal titration calorimetry analysis

J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%