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BDBM50122839 CHEMBL106227::[3-Carboxy-2-(3-tetradecyl-ureido)-propyl]-trimethyl-ammonium

SMILES: CCCCCCCCCCCCCCNC(=O)N[C@H](CC([O-])=O)C[N+](C)(C)C

InChI Key: InChIKey=BMZYTDRMCBZVNH-HXUWFJFHSA-N

Data: 7 IC50

PDB links: 1 PDB ID matches this monomer.

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 = 50122839   
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 1B


(Rattus norvegicus)
BDBM50122839
PNG
(CHEMBL106227 | [3-Carboxy-2-(3-tetradecyl-ureido)-...)
Show SMILES CCCCCCCCCCCCCCNC(=O)N[C@H](CC([O-])=O)C[N+](C)(C)C
Show InChI InChI=1S/C22H45N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22(28)24-20(18-21(26)27)19-25(2,3)4/h20H,5-19H2,1-4H3,(H2-,23,24,26,27,28)/t20-/m1/s1
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n/an/a 4.34E+4n/an/an/an/an/an/a



Sigma Tau Pharmaceutical Industries S.p.A.

Curated by ChEMBL


Assay Description
In vitro inhibition of [14C]-palmitoyl-CoA and carnitine binding to carnitine palmitoyltransferase I of rat heart mitochondria


J Med Chem 46: 303-9 (2003)

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


(Rattus norvegicus)
BDBM50122839
PNG
(CHEMBL106227 | [3-Carboxy-2-(3-tetradecyl-ureido)-...)
Show SMILES CCCCCCCCCCCCCCNC(=O)N[C@H](CC([O-])=O)C[N+](C)(C)C
Show InChI InChI=1S/C22H45N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22(28)24-20(18-21(26)27)19-25(2,3)4/h20H,5-19H2,1-4H3,(H2-,23,24,26,27,28)/t20-/m1/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Sigma Tau Pharmaceutical Industries S.p.A.

Curated by ChEMBL


Assay Description
Inhibition of [14C]-palmitoyl-CoA and carnitine binding to carnitine palmitoyltransferase I from rat liver mitochondria


J Med Chem 46: 303-9 (2003)

More data for this
Ligand-Target Pair
Carnitine palmitoyltransferase 2


(Homo sapiens)
BDBM50122839
PNG
(CHEMBL106227 | [3-Carboxy-2-(3-tetradecyl-ureido)-...)
Show SMILES CCCCCCCCCCCCCCNC(=O)N[C@H](CC([O-])=O)C[N+](C)(C)C
Show InChI InChI=1S/C22H45N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22(28)24-20(18-21(26)27)19-25(2,3)4/h20H,5-19H2,1-4H3,(H2-,23,24,26,27,28)/t20-/m1/s1
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n/an/a 160n/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)

More data for this
Ligand-Target Pair
Carnitine O-palmitoyltransferase 1, liver isoform


(Homo sapiens)
BDBM50122839
PNG
(CHEMBL106227 | [3-Carboxy-2-(3-tetradecyl-ureido)-...)
Show SMILES CCCCCCCCCCCCCCNC(=O)N[C@H](CC([O-])=O)C[N+](C)(C)C
Show InChI InChI=1S/C22H45N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22(28)24-20(18-21(26)27)19-25(2,3)4/h20H,5-19H2,1-4H3,(H2-,23,24,26,27,28)/t20-/m1/s1
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n/an/a 1.05E+3n/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)

More data for this
Ligand-Target Pair
Carnitine palmitoyltransferase 2


(Rattus norvegicus)
BDBM50122839
PNG
(CHEMBL106227 | [3-Carboxy-2-(3-tetradecyl-ureido)-...)
Show SMILES CCCCCCCCCCCCCCNC(=O)N[C@H](CC([O-])=O)C[N+](C)(C)C
Show InChI InChI=1S/C22H45N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22(28)24-20(18-21(26)27)19-25(2,3)4/h20H,5-19H2,1-4H3,(H2-,23,24,26,27,28)/t20-/m1/s1
PDB
MMDB

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n/an/a 380n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carnitine O-palmitoyltransferase 1, muscle isoform


(Homo sapiens)
BDBM50122839
PNG
(CHEMBL106227 | [3-Carboxy-2-(3-tetradecyl-ureido)-...)
Show SMILES CCCCCCCCCCCCCCNC(=O)N[C@H](CC([O-])=O)C[N+](C)(C)C
Show InChI InChI=1S/C22H45N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22(28)24-20(18-21(26)27)19-25(2,3)4/h20H,5-19H2,1-4H3,(H2-,23,24,26,27,28)/t20-/m1/s1
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n/an/a 5.40E+3n/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)

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


(Rattus norvegicus)
BDBM50122839
PNG
(CHEMBL106227 | [3-Carboxy-2-(3-tetradecyl-ureido)-...)
Show SMILES CCCCCCCCCCCCCCNC(=O)N[C@H](CC([O-])=O)C[N+](C)(C)C
Show InChI InChI=1S/C22H45N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22(28)24-20(18-21(26)27)19-25(2,3)4/h20H,5-19H2,1-4H3,(H2-,23,24,26,27,28)/t20-/m1/s1
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n/an/a 1.45E+3n/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)

More data for this
Ligand-Target Pair