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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 545.6
BDBM50096458

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

Found 6 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
Putative P2Y purinoceptor 10


(Homo sapiens (Human))
BDBM50096458
PNG
(CHEMBL3577179)
Show SMILES CCCCCCCCCCCOc1ccccc1CCC(=O)OCCCOP(O)(=O)OC[C@H](N)C(O)=O |r|
Show InChI InChI=1S/C26H44NO9P/c1-2-3-4-5-6-7-8-9-12-18-33-24-15-11-10-14-22(24)16-17-25(28)34-19-13-20-35-37(31,32)36-21-23(27)26(29)30/h10-11,14-15,23H,2-9,12-13,16-21,27H2,1H3,(H,29,30)(H,31,32)/t23-/m0/s1
UniProtKB/SwissProt

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n/an/an/an/a 1.70n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay


J Med Chem 58: 4204-19 (2015)


Article DOI: 10.1021/jm5020082
BindingDB Entry DOI: 10.7270/Q2Q81FTD
More data for this
Ligand-Target Pair
Probable G-protein coupled receptor 34


(Homo sapiens (Human))
BDBM50096458
PNG
(CHEMBL3577179)
Show SMILES CCCCCCCCCCCOc1ccccc1CCC(=O)OCCCOP(O)(=O)OC[C@H](N)C(O)=O |r|
Show InChI InChI=1S/C26H44NO9P/c1-2-3-4-5-6-7-8-9-12-18-33-24-15-11-10-14-22(24)16-17-25(28)34-19-13-20-35-37(31,32)36-21-23(27)26(29)30/h10-11,14-15,23H,2-9,12-13,16-21,27H2,1H3,(H,29,30)(H,31,32)/t23-/m0/s1
PDB

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n/an/an/an/a>1.00E+3n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay


J Med Chem 58: 4204-19 (2015)


Article DOI: 10.1021/jm5020082
BindingDB Entry DOI: 10.7270/Q2Q81FTD
More data for this
Ligand-Target Pair
Probable G-protein coupled receptor 34


(Mus musculus)
BDBM50096458
PNG
(CHEMBL3577179)
Show SMILES CCCCCCCCCCCOc1ccccc1CCC(=O)OCCCOP(O)(=O)OC[C@H](N)C(O)=O |r|
Show InChI InChI=1S/C26H44NO9P/c1-2-3-4-5-6-7-8-9-12-18-33-24-15-11-10-14-22(24)16-17-25(28)34-19-13-20-35-37(31,32)36-21-23(27)26(29)30/h10-11,14-15,23H,2-9,12-13,16-21,27H2,1H3,(H,29,30)(H,31,32)/t23-/m0/s1
PDB

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n/an/an/an/a 1.60E+3n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain she...


J Med Chem 60: 6384-6399 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00693
BindingDB Entry DOI: 10.7270/Q2FX7CR1
More data for this
Ligand-Target Pair
Probable G-protein coupled receptor 174


(Homo sapiens (Human))
BDBM50096458
PNG
(CHEMBL3577179)
Show SMILES CCCCCCCCCCCOc1ccccc1CCC(=O)OCCCOP(O)(=O)OC[C@H](N)C(O)=O |r|
Show InChI InChI=1S/C26H44NO9P/c1-2-3-4-5-6-7-8-9-12-18-33-24-15-11-10-14-22(24)16-17-25(28)34-19-13-20-35-37(31,32)36-21-23(27)26(29)30/h10-11,14-15,23H,2-9,12-13,16-21,27H2,1H3,(H,29,30)(H,31,32)/t23-/m0/s1
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
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n/an/an/an/a>1.00E+3n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Agonist activity at GPR174 (unknown origin) transfected in HEK293FT cells after 1 hr by TGFalpha shedding assay


J Med Chem 58: 4204-19 (2015)


Article DOI: 10.1021/jm5020082
BindingDB Entry DOI: 10.7270/Q2Q81FTD
More data for this
Ligand-Target Pair
Probable G-protein coupled receptor 34


(Mus musculus)
BDBM50096458
PNG
(CHEMBL3577179)
Show SMILES CCCCCCCCCCCOc1ccccc1CCC(=O)OCCCOP(O)(=O)OC[C@H](N)C(O)=O |r|
Show InChI InChI=1S/C26H44NO9P/c1-2-3-4-5-6-7-8-9-12-18-33-24-15-11-10-14-22(24)16-17-25(28)34-19-13-20-35-37(31,32)36-21-23(27)26(29)30/h10-11,14-15,23H,2-9,12-13,16-21,27H2,1H3,(H,29,30)(H,31,32)/t23-/m0/s1
PDB

UniProtKB/SwissProt

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CHEMBL
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PC sid
UniChem
Article
PubMed
n/an/an/an/a 1.62E+3n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine maltase


J Med Chem 60: 6384-6399 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00693
BindingDB Entry DOI: 10.7270/Q2FX7CR1
More data for this
Ligand-Target Pair
Putative P2Y purinoceptor 10


(Homo sapiens (Human))
BDBM50096458
PNG
(CHEMBL3577179)
Show SMILES CCCCCCCCCCCOc1ccccc1CCC(=O)OCCCOP(O)(=O)OC[C@H](N)C(O)=O |r|
Show InChI InChI=1S/C26H44NO9P/c1-2-3-4-5-6-7-8-9-12-18-33-24-15-11-10-14-22(24)16-17-25(28)34-19-13-20-35-37(31,32)36-21-23(27)26(29)30/h10-11,14-15,23H,2-9,12-13,16-21,27H2,1H3,(H,29,30)(H,31,32)/t23-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 1.70n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay


J Med Chem 58: 4204-19 (2015)


Article DOI: 10.1021/jm5020082
BindingDB Entry DOI: 10.7270/Q2Q81FTD
More data for this
Ligand-Target Pair