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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Cyclooxygenase' and Ligand = 'BDBM50016799'   
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


(Homo sapiens (Human))
BDBM50016799
PNG
((1,8-Diethyl-1,3,4,9-tetrahydro-pyrano[3,4-b]indol...)
Show SMILES CCc1cccc2c3CCOC(CC)(CC(O)=O)c3[nH]c12
Show InChI InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
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940n/an/an/an/an/an/an/an/a



St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 96: 7563-8 (1999)


BindingDB Entry DOI: 10.7270/Q21G0JT4
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50016799
PNG
((1,8-Diethyl-1,3,4,9-tetrahydro-pyrano[3,4-b]indol...)
Show SMILES CCc1cccc2c3CCOC(CC)(CC(O)=O)c3[nH]c12
Show InChI InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
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2.20E+3n/an/an/an/an/an/an/an/a



St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 96: 7563-8 (1999)


BindingDB Entry DOI: 10.7270/Q21G0JT4
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50016799
PNG
((1,8-Diethyl-1,3,4,9-tetrahydro-pyrano[3,4-b]indol...)
Show SMILES CCc1cccc2c3CCOC(CC)(CC(O)=O)c3[nH]c12
Show InChI InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
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2.47E+3n/an/an/an/an/an/an/an/a



Dallas Department of Veterans Affairs Medical Center

Curated by PDSP Ki Database




Am J Med 104: 413-21 (1998)


Article DOI: 10.1016/s0002-9343(98)00091-6
BindingDB Entry DOI: 10.7270/Q2F18X97
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50016799
PNG
((1,8-Diethyl-1,3,4,9-tetrahydro-pyrano[3,4-b]indol...)
Show SMILES CCc1cccc2c3CCOC(CC)(CC(O)=O)c3[nH]c12
Show InChI InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
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3.70E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 296: 558-66 (2001)


Article DOI: 10.1111/cbdd.12695
BindingDB Entry DOI: 10.7270/Q2QR4VPJ
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50016799
PNG
((1,8-Diethyl-1,3,4,9-tetrahydro-pyrano[3,4-b]indol...)
Show SMILES CCc1cccc2c3CCOC(CC)(CC(O)=O)c3[nH]c12
Show InChI InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
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Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



Università La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as inhibition of TXB2 production by radioimmunoassay


Bioorg Med Chem 16: 8072-81 (2008)


Article DOI: 10.1016/j.bmc.2008.07.058
BindingDB Entry DOI: 10.7270/Q24J0DZW
More data for this
Ligand-Target Pair