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BDBM50170862 CHEMBL191055::Octanoic acid (S)-1-methyl-2-octanoyloxy-diphosphoric acid

SMILES: CCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(O)=O)OC(=O)CCCCCCC

InChI Key: InChIKey=MBDSUZSCJLRKPC-QGZVFWFLSA-N

Data: 2 KI  2 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 4 hits for monomerid = 50170862   
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
Lysophosphatidic acid receptor 3 (LPAR3)


(Homo sapiens (Human))
BDBM50170862
PNG
(CHEMBL191055 | Octanoic acid (S)-1-methyl-2-octano...)
Show SMILES CCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(O)=O)OC(=O)CCCCCCC
Show InChI InChI=1S/C19H38O11P2/c1-3-5-7-9-11-13-18(20)27-15-17(16-28-32(25,26)30-31(22,23)24)29-19(21)14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H,25,26)(H2,22,23,24)/t17-/m1/s1
UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
202n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity for Lysophosphatidic acid receptor 3 expressed in RH7777 rat hepatoma cells


J Med Chem 48: 4919-30 (2005)


Article DOI: 10.1021/jm049609r
BindingDB Entry DOI: 10.7270/Q2HD7V5N
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM50170862
PNG
(CHEMBL191055 | Octanoic acid (S)-1-methyl-2-octano...)
Show SMILES CCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(O)=O)OC(=O)CCCCCCC
Show InChI InChI=1S/C19H38O11P2/c1-3-5-7-9-11-13-18(20)27-15-17(16-28-32(25,26)30-31(22,23)24)29-19(21)14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H,25,26)(H2,22,23,24)/t17-/m1/s1
UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
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Article
PubMed
n/an/a 5.50E+3n/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA1 receptor


J Med Chem 48: 4919-30 (2005)


Article DOI: 10.1021/jm049609r
BindingDB Entry DOI: 10.7270/Q2HD7V5N
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 3 (LPAR3)


(Homo sapiens (Human))
BDBM50170862
PNG
(CHEMBL191055 | Octanoic acid (S)-1-methyl-2-octano...)
Show SMILES CCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(O)=O)OC(=O)CCCCCCC
Show InChI InChI=1S/C19H38O11P2/c1-3-5-7-9-11-13-18(20)27-15-17(16-28-32(25,26)30-31(22,23)24)29-19(21)14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H,25,26)(H2,22,23,24)/t17-/m1/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
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Article
PubMed
n/an/a 454n/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA3 receptor


J Med Chem 48: 4919-30 (2005)


Article DOI: 10.1021/jm049609r
BindingDB Entry DOI: 10.7270/Q2HD7V5N
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM50170862
PNG
(CHEMBL191055 | Octanoic acid (S)-1-methyl-2-octano...)
Show SMILES CCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(O)=O)OC(=O)CCCCCCC
Show InChI InChI=1S/C19H38O11P2/c1-3-5-7-9-11-13-18(20)27-15-17(16-28-32(25,26)30-31(22,23)24)29-19(21)14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H,25,26)(H2,22,23,24)/t17-/m1/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
4.30E+3n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity for Lysophosphatidic acid receptor 1 expressed in RH7777 rat hepatoma cells


J Med Chem 48: 4919-30 (2005)


Article DOI: 10.1021/jm049609r
BindingDB Entry DOI: 10.7270/Q2HD7V5N
More data for this
Ligand-Target Pair