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PubMed code 16252917

Compile data set for download or QSAR
Found 8 hits of Enzyme Inhibition Constant Data   
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))
BDBM13066
PNG
(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid...)
Show SMILES OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Show InChI InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
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Article
PubMed
n/an/a 30n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human COX1 expressed in sf9 cells


J Nat Prod 68: 1514-8 (2005)


Article DOI: 10.1021/np0502342
BindingDB Entry DOI: 10.7270/Q23778HN
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM13066
PNG
(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid...)
Show SMILES OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Show InChI InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
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Article
PubMed
n/an/a 70n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in sf9 cells


J Nat Prod 68: 1514-8 (2005)


Article DOI: 10.1021/np0502342
BindingDB Entry DOI: 10.7270/Q23778HN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (Human))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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Article
PubMed
n/an/a 80n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in sf9 cells


J Nat Prod 68: 1514-8 (2005)


Article DOI: 10.1021/np0502342
BindingDB Entry DOI: 10.7270/Q23778HN
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50269645
PNG
(3,4-dihydroxyxanthone | CHEMBL446323 | US9114126, ...)
Show SMILES Oc1ccc2c(oc3ccccc3c2=O)c1O
Show InChI InChI=1S/C13H8O4/c14-9-6-5-8-11(15)7-3-1-2-4-10(7)17-13(8)12(9)16/h1-6,14,16H
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Article
PubMed
n/an/a 1.89E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in sf9 cells


J Nat Prod 68: 1514-8 (2005)


Article DOI: 10.1021/np0502342
BindingDB Entry DOI: 10.7270/Q23778HN
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50269644
PNG
(2,6-dihydroxy-1,7-dimethoxyxanthone | CHEMBL463769)
Show SMILES COc1cc2c(cc1O)oc1ccc(O)c(OC)c1c2=O
Show InChI InChI=1S/C15H12O6/c1-19-12-5-7-11(6-9(12)17)21-10-4-3-8(16)15(20-2)13(10)14(7)18/h3-6,16-17H,1-2H3
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Article
PubMed
n/an/a 2.99E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in sf9 cells


J Nat Prod 68: 1514-8 (2005)


Article DOI: 10.1021/np0502342
BindingDB Entry DOI: 10.7270/Q23778HN
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50269644
PNG
(2,6-dihydroxy-1,7-dimethoxyxanthone | CHEMBL463769)
Show SMILES COc1cc2c(cc1O)oc1ccc(O)c(OC)c1c2=O
Show InChI InChI=1S/C15H12O6/c1-19-12-5-7-11(6-9(12)17)21-10-4-3-8(16)15(20-2)13(10)14(7)18/h3-6,16-17H,1-2H3
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UniProtKB/SwissProt

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PC cid
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Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human COX1 expressed in sf9 cells


J Nat Prod 68: 1514-8 (2005)


Article DOI: 10.1021/np0502342
BindingDB Entry DOI: 10.7270/Q23778HN
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human COX1 expressed in sf9 cells


J Nat Prod 68: 1514-8 (2005)


Article DOI: 10.1021/np0502342
BindingDB Entry DOI: 10.7270/Q23778HN
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50269645
PNG
(3,4-dihydroxyxanthone | CHEMBL446323 | US9114126, ...)
Show SMILES Oc1ccc2c(oc3ccccc3c2=O)c1O
Show InChI InChI=1S/C13H8O4/c14-9-6-5-8-11(15)7-3-1-2-4-10(7)17-13(8)12(9)16/h1-6,14,16H
PDB

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human COX1 expressed in sf9 cells


J Nat Prod 68: 1514-8 (2005)


Article DOI: 10.1021/np0502342
BindingDB Entry DOI: 10.7270/Q23778HN
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%