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BDBM50046145 2-[6-hydroxy-4,4-dimethyl-6-pentadecyl-(2R,6S)-1,4-oxazinan-4-ium-2-yl]acetate(hemipalmitoylcarnitinium (HPC))::Acylcarnitine analogue::CHEMBL48257::Hemiacylcarnitinium(+)-HPC

SMILES: CCCCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)C[C@@H](CC([O-])=O)O1

InChI Key: InChIKey=SPDGRWIGMIHIAC-GGAORHGYSA-N

Data: 5 KI  4 IC50

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 10 hits for monomerid = 50046145   
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
Carnitine palmitoyltransferase 2


(Homo sapiens (Human))
BDBM50046145
PNG
(2-[6-hydroxy-4,4-dimethyl-6-pentadecyl-(2R,6S)-1,4...)
Show SMILES CCCCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)C[C@@H](CC([O-])=O)O1
Show InChI InChI=1S/C23H45NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)20-24(2,3)19-21(28-23)18-22(25)26/h21,27H,4-20H2,1-3H3/t21-,23+/m1/s1
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160n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Competitive inhibition of CPT2


J Med Chem 54: 3109-52 (2011)


Article DOI: 10.1021/jm100809g
More data for this
Ligand-Target Pair
Carnitine palmitoyltransferase 2


(Homo sapiens (Human))
BDBM50046145
PNG
(2-[6-hydroxy-4,4-dimethyl-6-pentadecyl-(2R,6S)-1,4...)
Show SMILES CCCCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)C[C@@H](CC([O-])=O)O1
Show InChI InChI=1S/C23H45NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)20-24(2,3)19-21(28-23)18-22(25)26/h21,27H,4-20H2,1-3H3/t21-,23+/m1/s1
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2.80E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Competitive inhibition of CPT2 in heart mitochondria using carnitine


J Med Chem 54: 3109-52 (2011)


Article DOI: 10.1021/jm100809g
More data for this
Ligand-Target Pair
Carnitine palmitoyltransferase 1B


(Rattus norvegicus)
BDBM50046145
PNG
(2-[6-hydroxy-4,4-dimethyl-6-pentadecyl-(2R,6S)-1,4...)
Show SMILES CCCCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)C[C@@H](CC([O-])=O)O1
Show InChI InChI=1S/C23H45NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)20-24(2,3)19-21(28-23)18-22(25)26/h21,27H,4-20H2,1-3H3/t21-,23+/m1/s1
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2.80E+3n/an/an/an/an/an/an/an/a



Louisiana State University

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to inhibit carnitine palmitoyltransferase I activity in intact mitochondria from rat heart


J Med Chem 36: 237-42 (1993)

More data for this
Ligand-Target Pair
Carnitine palmitoyltransferase 2


(Homo sapiens (Human))
BDBM50046145
PNG
(2-[6-hydroxy-4,4-dimethyl-6-pentadecyl-(2R,6S)-1,4...)
Show SMILES CCCCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)C[C@@H](CC([O-])=O)O1
Show InChI InChI=1S/C23H45NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)20-24(2,3)19-21(28-23)18-22(25)26/h21,27H,4-20H2,1-3H3/t21-,23+/m1/s1
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4.20E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Competitive inhibition of CPT2 in liver mitochondria using carnitine


J Med Chem 54: 3109-52 (2011)


Article DOI: 10.1021/jm100809g
More data for this
Ligand-Target Pair
Carnitine palmitoyltransferase 1A


(Rattus norvegicus)
BDBM50046145
PNG
(2-[6-hydroxy-4,4-dimethyl-6-pentadecyl-(2R,6S)-1,4...)
Show SMILES CCCCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)C[C@@H](CC([O-])=O)O1
Show InChI InChI=1S/C23H45NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)20-24(2,3)19-21(28-23)18-22(25)26/h21,27H,4-20H2,1-3H3/t21-,23+/m1/s1
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4.20E+3n/an/an/an/an/an/an/an/a



Louisiana State University

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to inhibit carnitine palmitoyltransferase I activity in intact mitochondria from rat liver


J Med Chem 36: 237-42 (1993)

More data for this
Ligand-Target Pair
Carnitine palmitoyltransferase 1A


(Rattus norvegicus)
BDBM50046145
PNG
(2-[6-hydroxy-4,4-dimethyl-6-pentadecyl-(2R,6S)-1,4...)
Show SMILES CCCCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)C[C@@H](CC([O-])=O)O1
Show InChI InChI=1S/C23H45NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)20-24(2,3)19-21(28-23)18-22(25)26/h21,27H,4-20H2,1-3H3/t21-,23+/m1/s1
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n/an/a 1.55E+4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of rat CPT1A using [3H]carnitine by radiometric assay


J Med Chem 54: 3109-52 (2011)


Article DOI: 10.1021/jm100809g
More data for this
Ligand-Target Pair
Carnitine palmitoyltransferase 2


(Rattus norvegicus)
BDBM50046145
PNG
(2-[6-hydroxy-4,4-dimethyl-6-pentadecyl-(2R,6S)-1,4...)
Show SMILES CCCCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)C[C@@H](CC([O-])=O)O1
Show InChI InChI=1S/C23H45NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)20-24(2,3)19-21(28-23)18-22(25)26/h21,27H,4-20H2,1-3H3/t21-,23+/m1/s1
PDB
MMDB

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n/an/a 6.70E+3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of rat CPT2 using [3H]carnitine by radiometric assay


J Med Chem 54: 3109-52 (2011)


Article DOI: 10.1021/jm100809g
More data for this
Ligand-Target Pair
Carnitine palmitoyltransferase 1A


(Rattus norvegicus)
BDBM50046145
PNG
(2-[6-hydroxy-4,4-dimethyl-6-pentadecyl-(2R,6S)-1,4...)
Show SMILES CCCCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)C[C@@H](CC([O-])=O)O1
Show InChI InChI=1S/C23H45NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)20-24(2,3)19-21(28-23)18-22(25)26/h21,27H,4-20H2,1-3H3/t21-,23+/m1/s1
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n/an/a 3.85E+4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of rat CPT1A using [3H]carnitine by radiometric assay


J Med Chem 54: 3109-52 (2011)


Article DOI: 10.1021/jm100809g
More data for this
Ligand-Target Pair
Protein kinase C (PKC)


(Rattus norvegicus)
BDBM50046145
PNG
(2-[6-hydroxy-4,4-dimethyl-6-pentadecyl-(2R,6S)-1,4...)
Show SMILES CCCCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)C[C@@H](CC([O-])=O)O1
Show InChI InChI=1S/C23H45NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)20-24(2,3)19-21(28-23)18-22(25)26/h21,27H,4-20H2,1-3H3/t21-,23+/m1/s1
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
n/an/a 4.96E+4n/an/an/an/an/an/a



Louisiana State University

Curated by ChEMBL




J Med Chem 36: 177-8 (1993)

More data for this
Ligand-Target Pair
Carnitine palmitoyltransferase 2


(Rattus norvegicus)
BDBM50046145
PNG
(2-[6-hydroxy-4,4-dimethyl-6-pentadecyl-(2R,6S)-1,4...)
Show SMILES CCCCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)C[C@@H](CC([O-])=O)O1
Show InChI InChI=1S/C23H45NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)20-24(2,3)19-21(28-23)18-22(25)26/h21,27H,4-20H2,1-3H3/t21-,23+/m1/s1
PDB
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PC sid
UniChem
Article
PubMed
n/an/a 4.75E+4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of rat CPT2 using [3H]carnitine by radiometric assay


J Med Chem 54: 3109-52 (2011)


Article DOI: 10.1021/jm100809g
More data for this
Ligand-Target Pair