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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 563.5
BDBM50096400

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
Probable G-protein coupled receptor 34


(Homo sapiens (Human))
BDBM50096400
PNG
(CHEMBL3577182)
Show SMILES CCCCCCCCCCCOc1ccccc1CCC(=O)OC[C@@H](F)COP(O)(=O)OC[C@H](N)C(O)=O |r|
Show InChI InChI=1S/C36H58N6O14S/c1-6-18(4)28(33(51)39-23(13-20-10-8-7-9-11-20)30(48)40-25(16-57)36(55)56)41-31(49)22(12-17(2)3)38-34(52)29(21(35(53)54)14-26(44)45)42-32(50)24(15-27(46)47)37-19(5)43/h17-18,20-25,28-29,57H,6-16H2,1-5H3,(H,37,43)(H,38,52)(H,39,51)(H,40,48)(H,41,49)(H,42,50)(H,44,45)(H,46,47)(H,53,54)(H,55,56)/t18?,21?,22-,23-,24-,25-,28-,29+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 933n/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
Putative P2Y purinoceptor 10


(Homo sapiens (Human))
BDBM50096400
PNG
(CHEMBL3577182)
Show SMILES CCCCCCCCCCCOc1ccccc1CCC(=O)OC[C@@H](F)COP(O)(=O)OC[C@H](N)C(O)=O |r|
Show InChI InChI=1S/C36H58N6O14S/c1-6-18(4)28(33(51)39-23(13-20-10-8-7-9-11-20)30(48)40-25(16-57)36(55)56)41-31(49)22(12-17(2)3)38-34(52)29(21(35(53)54)14-26(44)45)42-32(50)24(15-27(46)47)37-19(5)43/h17-18,20-25,28-29,57H,6-16H2,1-5H3,(H,37,43)(H,38,52)(H,39,51)(H,40,48)(H,41,49)(H,42,50)(H,44,45)(H,46,47)(H,53,54)(H,55,56)/t18?,21?,22-,23-,24-,25-,28-,29+/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 1.30n/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 174


(Homo sapiens (Human))
BDBM50096400
PNG
(CHEMBL3577182)
Show SMILES CCCCCCCCCCCOc1ccccc1CCC(=O)OC[C@@H](F)COP(O)(=O)OC[C@H](N)C(O)=O |r|
Show InChI InChI=1S/C36H58N6O14S/c1-6-18(4)28(33(51)39-23(13-20-10-8-7-9-11-20)30(48)40-25(16-57)36(55)56)41-31(49)22(12-17(2)3)38-34(52)29(21(35(53)54)14-26(44)45)42-32(50)24(15-27(46)47)37-19(5)43/h17-18,20-25,28-29,57H,6-16H2,1-5H3,(H,37,43)(H,38,52)(H,39,51)(H,40,48)(H,41,49)(H,42,50)(H,44,45)(H,46,47)(H,53,54)(H,55,56)/t18?,21?,22-,23-,24-,25-,28-,29+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 890n/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


(Homo sapiens (Human))
BDBM50096400
PNG
(CHEMBL3577182)
Show SMILES CCCCCCCCCCCOc1ccccc1CCC(=O)OC[C@@H](F)COP(O)(=O)OC[C@H](N)C(O)=O |r|
Show InChI InChI=1S/C36H58N6O14S/c1-6-18(4)28(33(51)39-23(13-20-10-8-7-9-11-20)30(48)40-25(16-57)36(55)56)41-31(49)22(12-17(2)3)38-34(52)29(21(35(53)54)14-26(44)45)42-32(50)24(15-27(46)47)37-19(5)43/h17-18,20-25,28-29,57H,6-16H2,1-5H3,(H,37,43)(H,38,52)(H,39,51)(H,40,48)(H,41,49)(H,42,50)(H,44,45)(H,46,47)(H,53,54)(H,55,56)/t18?,21?,22-,23-,24-,25-,28-,29+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 940n/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
Putative P2Y purinoceptor 10


(Homo sapiens (Human))
BDBM50096400
PNG
(CHEMBL3577182)
Show SMILES CCCCCCCCCCCOc1ccccc1CCC(=O)OC[C@@H](F)COP(O)(=O)OC[C@H](N)C(O)=O |r|
Show InChI InChI=1S/C36H58N6O14S/c1-6-18(4)28(33(51)39-23(13-20-10-8-7-9-11-20)30(48)40-25(16-57)36(55)56)41-31(49)22(12-17(2)3)38-34(52)29(21(35(53)54)14-26(44)45)42-32(50)24(15-27(46)47)37-19(5)43/h17-18,20-25,28-29,57H,6-16H2,1-5H3,(H,37,43)(H,38,52)(H,39,51)(H,40,48)(H,41,49)(H,42,50)(H,44,45)(H,46,47)(H,53,54)(H,55,56)/t18?,21?,22-,23-,24-,25-,28-,29+/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 1.30n/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 174


(Homo sapiens (Human))
BDBM50096400
PNG
(CHEMBL3577182)
Show SMILES CCCCCCCCCCCOc1ccccc1CCC(=O)OC[C@@H](F)COP(O)(=O)OC[C@H](N)C(O)=O |r|
Show InChI InChI=1S/C36H58N6O14S/c1-6-18(4)28(33(51)39-23(13-20-10-8-7-9-11-20)30(48)40-25(16-57)36(55)56)41-31(49)22(12-17(2)3)38-34(52)29(21(35(53)54)14-26(44)45)42-32(50)24(15-27(46)47)37-19(5)43/h17-18,20-25,28-29,57H,6-16H2,1-5H3,(H,37,43)(H,38,52)(H,39,51)(H,40,48)(H,41,49)(H,42,50)(H,44,45)(H,46,47)(H,53,54)(H,55,56)/t18?,21?,22-,23-,24-,25-,28-,29+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 891n/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