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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 399.6
BDBM50403025
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Wt: 315.4
BDBM50403026
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Wt: 287.3
BDBM50403027

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 hits in this display   
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
Mitochondrial carnitine/acylcarnitine carrier protein


(Homo sapiens)
BDBM50403026
PNG
(CHEMBL2216788)
Show SMILES CCCCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C
Show InChI InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3/t15-/m0/s1
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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.00E+3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CACT


J Med Chem 54: 3109-52 (2011)


Article DOI: 10.1021/jm100809g
BindingDB Entry DOI: 10.7270/Q29K4CDQ
More data for this
Ligand-Target Pair
Mitochondrial carnitine/acylcarnitine carrier protein


(Homo sapiens)
BDBM50403027
PNG
(CHEMBL2216789)
Show SMILES CCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C
Show InChI InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/t13-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.50E+4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CACT


J Med Chem 54: 3109-52 (2011)


Article DOI: 10.1021/jm100809g
BindingDB Entry DOI: 10.7270/Q29K4CDQ
More data for this
Ligand-Target Pair
Mitochondrial carnitine/acylcarnitine carrier protein


(Homo sapiens)
BDBM50403025
PNG
(CHEMBL2216787)
Show SMILES CCCCCCCCCCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C
Show InChI InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.50E+4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CACT


J Med Chem 54: 3109-52 (2011)


Article DOI: 10.1021/jm100809g
BindingDB Entry DOI: 10.7270/Q29K4CDQ
More data for this
Ligand-Target Pair