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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Cyclooxygenase-1 (COX-1)' and Ligand = 'BDBM50169047'   
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
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50169047
PNG
((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Show SMILES CC(C)Cc1ccc(cc1)[C@H](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)/t10-/m0/s1
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Article
PubMed
n/an/a 99n/an/an/an/an/an/a



Shanghai Haini Pharmaceutical Co. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human HEL 92.1.7 cells assessed as thromboxane B2 production incubated for 30 mins before arachidonic acid addition measured af...


Bioorg Med Chem Lett 21: 3578-82 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.114
BindingDB Entry DOI: 10.7270/Q2DN45H6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50169047
PNG
((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Show SMILES CC(C)Cc1ccc(cc1)[C@H](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)/t10-/m0/s1
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Article
PubMed
n/an/a 1.48E+3n/an/an/an/an/an/a



Shanghai Haini Pharmaceutical Co. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by EIA


Bioorg Med Chem Lett 21: 3578-82 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.114
BindingDB Entry DOI: 10.7270/Q2DN45H6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50169047
PNG
((S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(...)
Show SMILES CC(C)Cc1ccc(cc1)[C@H](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)/t10-/m0/s1
PDB

UniProtKB/SwissProt

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CHEMBL
DrugBank
MMDB
PC cid
PC sid
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UniChem

Patents


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PDB
Article
PubMed
n/an/a 2.60E+3n/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of COX1


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)