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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50032665   
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
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM22360
PNG
(2-(acetyloxy)benzoate | 2-(acetyloxy)benzoic acid ...)
Show SMILES CC(=O)Oc1ccccc1C(O)=O
Show InChI InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
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Article
PubMed
n/an/a 4.50E+3n/an/an/an/an/an/a



Tokushima Bunri University

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1-mediated PGE2 production after 2 mins by liquid scintillation counting


J Nat Prod 73: 1763-6 (2010)


Article DOI: 10.1021/np100283t
BindingDB Entry DOI: 10.7270/Q2JW8F4R
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50332939
PNG
((S)-jalapinolic acid 11-O-(2-O-trans-cinnamoyl)-[(...)
Show SMILES CCCCCCCCCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@H]4O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]5O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]4[C@@H]3O)[C@H](O)[C@@H]2OC(=O)CCCCCCCCC)[C@H](OC(=O)\C=C\c2ccccc2)[C@@H]1O
Show InChI InChI=1S/C71H116O21/c1-8-11-14-16-18-19-23-27-34-41-52(72)86-61-47(5)83-70(66(58(61)78)89-55(75)45-44-50-37-31-29-32-38-50)91-63-49(7)82-68(60(80)64(63)87-53(73)42-35-26-21-17-15-12-9-2)90-62-48(6)84-71-67(59(62)79)88-54(74)43-36-28-24-20-22-25-33-40-51(39-30-13-10-3)85-69-65(92-71)57(77)56(76)46(4)81-69/h29,31-32,37-38,44-49,51,56-71,76-80H,8-28,30,33-36,39-43H2,1-7H3/b45-44+/t46-,47+,48+,49+,51+,56+,57+,58-,59-,60-,61+,62+,63+,64+,65-,66-,67-,68+,69+,70+,71+/m1/s1
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UniProtKB/SwissProt

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PubMed
n/an/a 9.30E+3n/an/an/an/an/an/a



Tokushima Bunri University

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1-mediated PGE2 production after 2 mins by liquid scintillation counting


J Nat Prod 73: 1763-6 (2010)


Article DOI: 10.1021/np100283t
BindingDB Entry DOI: 10.7270/Q2JW8F4R
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM22360
PNG
(2-(acetyloxy)benzoate | 2-(acetyloxy)benzoic acid ...)
Show SMILES CC(=O)Oc1ccccc1C(O)=O
Show InChI InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
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Article
PubMed
n/an/a 1.39E+4n/an/an/an/an/an/a



Tokushima Bunri University

Curated by ChEMBL


Assay Description
Inhibition of sheep COX2-mediated PGE2 production after 2 mins by liquid scintillation counting


J Nat Prod 73: 1763-6 (2010)


Article DOI: 10.1021/np100283t
BindingDB Entry DOI: 10.7270/Q2JW8F4R
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50332939
PNG
((S)-jalapinolic acid 11-O-(2-O-trans-cinnamoyl)-[(...)
Show SMILES CCCCCCCCCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@H]4O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]5O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]4[C@@H]3O)[C@H](O)[C@@H]2OC(=O)CCCCCCCCC)[C@H](OC(=O)\C=C\c2ccccc2)[C@@H]1O
Show InChI InChI=1S/C71H116O21/c1-8-11-14-16-18-19-23-27-34-41-52(72)86-61-47(5)83-70(66(58(61)78)89-55(75)45-44-50-37-31-29-32-38-50)91-63-49(7)82-68(60(80)64(63)87-53(73)42-35-26-21-17-15-12-9-2)90-62-48(6)84-71-67(59(62)79)88-54(74)43-36-28-24-20-22-25-33-40-51(39-30-13-10-3)85-69-65(92-71)57(77)56(76)46(4)81-69/h29,31-32,37-38,44-49,51,56-71,76-80H,8-28,30,33-36,39-43H2,1-7H3/b45-44+/t46-,47+,48+,49+,51+,56+,57+,58-,59-,60-,61+,62+,63+,64+,65-,66-,67-,68+,69+,70+,71+/m1/s1
PDB
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KEGG

UniProtKB/SwissProt

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CHEMBL
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PC sid
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Article
PubMed
n/an/a 1.45E+4n/an/an/an/an/an/a



Tokushima Bunri University

Curated by ChEMBL


Assay Description
Inhibition of sheep COX2-mediated PGE2 production after 2 mins by liquid scintillation counting


J Nat Prod 73: 1763-6 (2010)


Article DOI: 10.1021/np100283t
BindingDB Entry DOI: 10.7270/Q2JW8F4R
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50332940
PNG
((S)-jalapinolic acid 11-O-(2-O-trans-cinnamoyl)-[(...)
Show SMILES CCCCCCCCCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@H]4O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]5O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]4[C@@H]3O)[C@H](OC(=O)CCCCCCCCCCC)[C@@H]2O)[C@H](OC(=O)\C=C\c2ccccc2)[C@@H]1O
Show InChI InChI=1S/C73H120O21/c1-8-11-14-16-18-20-24-28-36-43-54(74)88-63-49(5)84-71(67(60(63)80)91-57(77)47-46-52-39-33-31-34-40-52)92-64-50(6)85-72(68(61(64)81)89-55(75)44-37-29-25-21-19-17-15-12-9-2)93-65-51(7)86-73-69(62(65)82)90-56(76)45-38-30-26-22-23-27-35-42-53(41-32-13-10-3)87-70-66(94-73)59(79)58(78)48(4)83-70/h31,33-34,39-40,46-51,53,58-73,78-82H,8-30,32,35-38,41-45H2,1-7H3/b47-46+/t48-,49+,50+,51+,53+,58+,59+,60-,61-,62-,63+,64+,65+,66-,67-,68-,69-,70+,71+,72+,73+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 1.32E+5n/an/an/an/an/an/a



Tokushima Bunri University

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1-mediated PGE2 production after 2 mins by liquid scintillation counting


J Nat Prod 73: 1763-6 (2010)


Article DOI: 10.1021/np100283t
BindingDB Entry DOI: 10.7270/Q2JW8F4R
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50332940
PNG
((S)-jalapinolic acid 11-O-(2-O-trans-cinnamoyl)-[(...)
Show SMILES CCCCCCCCCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@H]4O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]5O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]4[C@@H]3O)[C@H](OC(=O)CCCCCCCCCCC)[C@@H]2O)[C@H](OC(=O)\C=C\c2ccccc2)[C@@H]1O
Show InChI InChI=1S/C73H120O21/c1-8-11-14-16-18-20-24-28-36-43-54(74)88-63-49(5)84-71(67(60(63)80)91-57(77)47-46-52-39-33-31-34-40-52)92-64-50(6)85-72(68(61(64)81)89-55(75)44-37-29-25-21-19-17-15-12-9-2)93-65-51(7)86-73-69(62(65)82)90-56(76)45-38-30-26-22-23-27-35-42-53(41-32-13-10-3)87-70-66(94-73)59(79)58(78)48(4)83-70/h31,33-34,39-40,46-51,53,58-73,78-82H,8-30,32,35-38,41-45H2,1-7H3/b47-46+/t48-,49+,50+,51+,53+,58+,59+,60-,61-,62-,63+,64+,65+,66-,67-,68-,69-,70+,71+,72+,73+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.47E+5n/an/an/an/an/an/a



Tokushima Bunri University

Curated by ChEMBL


Assay Description
Inhibition of sheep COX2-mediated PGE2 production after 2 mins by liquid scintillation counting


J Nat Prod 73: 1763-6 (2010)


Article DOI: 10.1021/np100283t
BindingDB Entry DOI: 10.7270/Q2JW8F4R
More data for this
Ligand-Target Pair