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Compile Data Set for Download or QSAR

Found 6 hits from Department of Horticulture and National Food Safety and Toxicology Center   
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
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50009860
PNG
(2-(6-Methoxy-naphthalen-2-yl)-propionic acid | 2-(...)
Show SMILES COc1ccc2cc(ccc2c1)C(C)C(O)=O
Show InChI InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
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PC cid
PC sid
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Article
PubMed
n/an/a 1.10E+4n/an/an/an/an/an/a



Department of Horticulture and National Food Safety and Toxicology Center

Curated by ChEMBL


Assay Description
Inhibition of PGHS1 assessed as conversion of arachidonic acid to prostaglandin


J Nat Prod 62: 294-6 (1999)


Article DOI: 10.1021/np980501m
BindingDB Entry DOI: 10.7270/Q28G8KG8
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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Article
PubMed
n/an/a 2.50E+4n/an/an/an/an/an/a



Department of Horticulture and National Food Safety and Toxicology Center

Curated by ChEMBL


Assay Description
Inhibition of PGHS1 assessed as conversion of arachidonic acid to prostaglandin


J Nat Prod 62: 294-6 (1999)


Article DOI: 10.1021/np980501m
BindingDB Entry DOI: 10.7270/Q28G8KG8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
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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KEGG

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Article
PubMed
n/an/a 1.05E+6n/an/an/an/an/an/a



Department of Horticulture and National Food Safety and Toxicology Center

Curated by ChEMBL


Assay Description
Inhibition of PGHS2 assessed as conversion of arachidonic acid to prostaglandin


J Nat Prod 62: 294-6 (1999)


Article DOI: 10.1021/np980501m
BindingDB Entry DOI: 10.7270/Q28G8KG8
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
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 1.05E+6n/an/an/an/an/an/a



Department of Horticulture and National Food Safety and Toxicology Center

Curated by ChEMBL


Assay Description
Inhibition of PGHS1 assessed as conversion of arachidonic acid to prostaglandin


J Nat Prod 62: 294-6 (1999)


Article DOI: 10.1021/np980501m
BindingDB Entry DOI: 10.7270/Q28G8KG8
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50241503
PNG
(2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-Benzopy...)
Show SMILES Oc1cc2oc(c(O)cc2c(=[OH+])c1)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6,16-17,19-20H/p+1
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KEGG

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Article
PubMed
n/an/a 6.00E+7n/an/an/an/an/an/a



Department of Horticulture and National Food Safety and Toxicology Center

Curated by ChEMBL


Assay Description
Inhibition of PGHS2 assessed as conversion of arachidonic acid to prostaglandin


J Nat Prod 62: 294-6 (1999)


Article DOI: 10.1021/np980501m
BindingDB Entry DOI: 10.7270/Q28G8KG8
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50241503
PNG
(2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-Benzopy...)
Show SMILES Oc1cc2oc(c(O)cc2c(=[OH+])c1)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6,16-17,19-20H/p+1
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CHEMBL
PC cid
PC sid
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Article
PubMed
n/an/a 9.00E+7n/an/an/an/an/an/a



Department of Horticulture and National Food Safety and Toxicology Center

Curated by ChEMBL


Assay Description
Inhibition of PGHS1 assessed as conversion of arachidonic acid to prostaglandin


J Nat Prod 62: 294-6 (1999)


Article DOI: 10.1021/np980501m
BindingDB Entry DOI: 10.7270/Q28G8KG8
More data for this
Ligand-Target Pair