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BDBM50403037 CHEMBL2216774

SMILES: O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(cs1)-c1ccccn1

InChI Key: InChIKey=BOUYMYAAZCWWFQ-LJQANCHMSA-N

Data: 5 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 5 hits for monomerid = 50403037   
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))
BDBM50403037
PNG
(CHEMBL2216774)
Show SMILES O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(cs1)-c1ccccn1 |r|
Show InChI InChI=1S/C21H21N3O2S/c25-20(14-26-16-8-2-1-3-9-16)24-13-7-5-11-19(24)21-23-18(15-27-21)17-10-4-6-12-22-17/h1-4,6,8-10,12,15,19H,5,7,11,13-14H2/t19-/m1/s1
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.80E+3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human CPT2


J Med Chem 54: 3109-52 (2011)


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


(Rattus norvegicus)
BDBM50403037
PNG
(CHEMBL2216774)
Show SMILES O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(cs1)-c1ccccn1 |r|
Show InChI InChI=1S/C21H21N3O2S/c25-20(14-26-16-8-2-1-3-9-16)24-13-7-5-11-19(24)21-23-18(15-27-21)17-10-4-6-12-22-17/h1-4,6,8-10,12,15,19H,5,7,11,13-14H2/t19-/m1/s1
Reactome pathway

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 130n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Maximal inhibition of rat CPT1A


J Med Chem 54: 3109-52 (2011)


Article DOI: 10.1021/jm100809g
More data for this
Ligand-Target Pair
Carnitine O-palmitoyltransferase 1, liver isoform


(Homo sapiens (Human))
BDBM50403037
PNG
(CHEMBL2216774)
Show SMILES O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(cs1)-c1ccccn1 |r|
Show InChI InChI=1S/C21H21N3O2S/c25-20(14-26-16-8-2-1-3-9-16)24-13-7-5-11-19(24)21-23-18(15-27-21)17-10-4-6-12-22-17/h1-4,6,8-10,12,15,19H,5,7,11,13-14H2/t19-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 20n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human CPT1A


J Med Chem 54: 3109-52 (2011)


Article DOI: 10.1021/jm100809g
More data for this
Ligand-Target Pair
Carnitine O-palmitoyltransferase 1, muscle isoform


(Homo sapiens (Human))
BDBM50403037
PNG
(CHEMBL2216774)
Show SMILES O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(cs1)-c1ccccn1 |r|
Show InChI InChI=1S/C21H21N3O2S/c25-20(14-26-16-8-2-1-3-9-16)24-13-7-5-11-19(24)21-23-18(15-27-21)17-10-4-6-12-22-17/h1-4,6,8-10,12,15,19H,5,7,11,13-14H2/t19-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human CPT1B


J Med Chem 54: 3109-52 (2011)


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


(Rattus norvegicus)
BDBM50403037
PNG
(CHEMBL2216774)
Show SMILES O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(cs1)-c1ccccn1 |r|
Show InChI InChI=1S/C21H21N3O2S/c25-20(14-26-16-8-2-1-3-9-16)24-13-7-5-11-19(24)21-23-18(15-27-21)17-10-4-6-12-22-17/h1-4,6,8-10,12,15,19H,5,7,11,13-14H2/t19-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.07E+4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of rat CPT2


J Med Chem 54: 3109-52 (2011)


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