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PubMed code 11128651

Compile data set for download or QSAR
Found 18 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
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM22369
PNG
(4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofu...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1 |t:11|
Show InChI InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
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PubMed
n/an/a 530n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against COX- 2.


Bioorg Med Chem Lett 10: 2683-6 (2000)


BindingDB Entry DOI: 10.7270/Q2GT5MFD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50094985
PNG
(3-(4-Hydroxy-phenyl)-4-(4-methanesulfonyl-phenyl)-...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccc(O)cc1 |t:11|
Show InChI InChI=1S/C17H14O5S/c1-23(20,21)14-8-4-11(5-9-14)15-10-22-17(19)16(15)12-2-6-13(18)7-3-12/h2-9,18H,10H2,1H3
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n/an/a 4.80E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against COX- 2.


Bioorg Med Chem Lett 10: 2683-6 (2000)


BindingDB Entry DOI: 10.7270/Q2GT5MFD
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50094985
PNG
(3-(4-Hydroxy-phenyl)-4-(4-methanesulfonyl-phenyl)-...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccc(O)cc1 |t:11|
Show InChI InChI=1S/C17H14O5S/c1-23(20,21)14-8-4-11(5-9-14)15-10-22-17(19)16(15)12-2-6-13(18)7-3-12/h2-9,18H,10H2,1H3
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n/an/a 6.50E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against COX- 1.


Bioorg Med Chem Lett 10: 2683-6 (2000)


BindingDB Entry DOI: 10.7270/Q2GT5MFD
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50094987
PNG
(5-Hydroxy Rofecoxib | 5-Hydroxy-4-(4-methanesulfon...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1O)c1ccccc1 |t:11|
Show InChI InChI=1S/C17H14O5S/c1-23(20,21)13-9-7-12(8-10-13)15-14(16(18)22-17(15)19)11-5-3-2-4-6-11/h2-10,17,19H,1H3
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n/an/a 8.70E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against COX- 2.


Bioorg Med Chem Lett 10: 2683-6 (2000)


BindingDB Entry DOI: 10.7270/Q2GT5MFD
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM22369
PNG
(4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofu...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1 |t:11|
Show InChI InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
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n/an/a 1.88E+4n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against COX- 1.


Bioorg Med Chem Lett 10: 2683-6 (2000)


BindingDB Entry DOI: 10.7270/Q2GT5MFD
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50094983
PNG
((3S,4S)-4-(4-Methanesulfonyl-phenyl)-3-phenyl-dihy...)
Show SMILES CS(=O)(=O)c1ccc(cc1)[C@H]1COC(=O)[C@@H]1c1ccccc1
Show InChI InChI=1S/C17H16O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3/t15-,16-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against COX- 2.


Bioorg Med Chem Lett 10: 2683-6 (2000)


BindingDB Entry DOI: 10.7270/Q2GT5MFD
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50451153
PNG
(CHEMBL2303696 | Glucuronide Conjugate Of 5-Hydroxy...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@@H]1O)C(O)=O)c1ccccc1 |r,t:11|
Show InChI InChI=1S/C23H22O11S/c1-35(30,31)13-9-7-12(8-10-13)15-14(11-5-3-2-4-6-11)21(29)33-22(15)34-23-18(26)16(24)17(25)19(32-23)20(27)28/h2-10,16-19,22-26H,1H3,(H,27,28)/t16-,17-,18-,19+,22?,23-/m0/s1
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n/an/a>3.30E+4n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against COX- 2.


Bioorg Med Chem Lett 10: 2683-6 (2000)


BindingDB Entry DOI: 10.7270/Q2GT5MFD
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50451154
PNG
(CHEMBL2303697)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccc(O[C@@H]2O[C@H]([C@@H](O)[C@H](O)[C@@H]2O)C(O)=O)cc1 |r,t:11|
Show InChI InChI=1S/C23H22O11S/c1-35(30,31)14-8-4-11(5-9-14)15-10-32-22(29)16(15)12-2-6-13(7-3-12)33-23-19(26)17(24)18(25)20(34-23)21(27)28/h2-9,17-20,23-26H,10H2,1H3,(H,27,28)/t17-,18-,19-,20+,23+/m0/s1
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n/an/a>3.30E+4n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against COX- 2.


Bioorg Med Chem Lett 10: 2683-6 (2000)


BindingDB Entry DOI: 10.7270/Q2GT5MFD
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50094986
PNG
(CHEMBL327468 | Sodium; (4R,5S)-6-hydroxy-5-(4-meth...)
Show SMILES CS(=O)(=O)c1ccc(cc1)[C@@H](CO)[C@@H](CCC([O-])=O)c1ccccc1
Show InChI InChI=1S/C19H22O5S/c1-25(23,24)16-9-7-15(8-10-16)18(13-20)17(11-12-19(21)22)14-5-3-2-4-6-14/h2-10,17-18,20H,11-13H2,1H3,(H,21,22)/p-1/t17-,18+/m0/s1
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n/an/a>3.30E+4n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against COX- 2.


Bioorg Med Chem Lett 10: 2683-6 (2000)


BindingDB Entry DOI: 10.7270/Q2GT5MFD
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50094989
PNG
((2S,3S)-4-Hydroxy-3-(4-methanesulfonyl-phenyl)-2-p...)
Show SMILES CS(=O)(=O)c1ccc(cc1)[C@@H](CO)[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C17H18O5S/c1-23(21,22)14-9-7-12(8-10-14)15(11-18)16(17(19)20)13-5-3-2-4-6-13/h2-10,15-16,18H,11H2,1H3,(H,19,20)/t15-,16-/m1/s1
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n/an/a>3.30E+4n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against COX- 2.


Bioorg Med Chem Lett 10: 2683-6 (2000)


BindingDB Entry DOI: 10.7270/Q2GT5MFD
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50094987
PNG
(5-Hydroxy Rofecoxib | 5-Hydroxy-4-(4-methanesulfon...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1O)c1ccccc1 |t:11|
Show InChI InChI=1S/C17H14O5S/c1-23(20,21)13-9-7-12(8-10-13)15-14(16(18)22-17(15)19)11-5-3-2-4-6-11/h2-10,17,19H,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against COX- 1.


Bioorg Med Chem Lett 10: 2683-6 (2000)


BindingDB Entry DOI: 10.7270/Q2GT5MFD
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50094989
PNG
((2S,3S)-4-Hydroxy-3-(4-methanesulfonyl-phenyl)-2-p...)
Show SMILES CS(=O)(=O)c1ccc(cc1)[C@@H](CO)[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C17H18O5S/c1-23(21,22)14-9-7-12(8-10-14)15(11-18)16(17(19)20)13-5-3-2-4-6-13/h2-10,15-16,18H,11H2,1H3,(H,19,20)/t15-,16-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against COX- 1.


Bioorg Med Chem Lett 10: 2683-6 (2000)


BindingDB Entry DOI: 10.7270/Q2GT5MFD
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50094988
PNG
((3R,4S)-4-(4-Methanesulfonyl-phenyl)-3-phenyl-dihy...)
Show SMILES CS(=O)(=O)c1ccc(cc1)[C@H]1COC(=O)[C@H]1c1ccccc1
Show InChI InChI=1S/C17H16O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3/t15-,16+/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against COX- 1.


Bioorg Med Chem Lett 10: 2683-6 (2000)


BindingDB Entry DOI: 10.7270/Q2GT5MFD
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50094986
PNG
(CHEMBL327468 | Sodium; (4R,5S)-6-hydroxy-5-(4-meth...)
Show SMILES CS(=O)(=O)c1ccc(cc1)[C@@H](CO)[C@@H](CCC([O-])=O)c1ccccc1
Show InChI InChI=1S/C19H22O5S/c1-25(23,24)16-9-7-15(8-10-16)18(13-20)17(11-12-19(21)22)14-5-3-2-4-6-14/h2-10,17-18,20H,11-13H2,1H3,(H,21,22)/p-1/t17-,18+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against COX- 1.


Bioorg Med Chem Lett 10: 2683-6 (2000)


BindingDB Entry DOI: 10.7270/Q2GT5MFD
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50094988
PNG
((3R,4S)-4-(4-Methanesulfonyl-phenyl)-3-phenyl-dihy...)
Show SMILES CS(=O)(=O)c1ccc(cc1)[C@H]1COC(=O)[C@H]1c1ccccc1
Show InChI InChI=1S/C17H16O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3/t15-,16+/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against COX- 2.


Bioorg Med Chem Lett 10: 2683-6 (2000)


BindingDB Entry DOI: 10.7270/Q2GT5MFD
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50094983
PNG
((3S,4S)-4-(4-Methanesulfonyl-phenyl)-3-phenyl-dihy...)
Show SMILES CS(=O)(=O)c1ccc(cc1)[C@H]1COC(=O)[C@@H]1c1ccccc1
Show InChI InChI=1S/C17H16O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3/t15-,16-/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against COX- 1.


Bioorg Med Chem Lett 10: 2683-6 (2000)


BindingDB Entry DOI: 10.7270/Q2GT5MFD
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50451153
PNG
(CHEMBL2303696 | Glucuronide Conjugate Of 5-Hydroxy...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@@H]1O)C(O)=O)c1ccccc1 |r,t:11|
Show InChI InChI=1S/C23H22O11S/c1-35(30,31)13-9-7-12(8-10-13)15-14(11-5-3-2-4-6-11)21(29)33-22(15)34-23-18(26)16(24)17(25)19(32-23)20(27)28/h2-10,16-19,22-26H,1H3,(H,27,28)/t16-,17-,18-,19+,22?,23-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against COX- 1.


Bioorg Med Chem Lett 10: 2683-6 (2000)


BindingDB Entry DOI: 10.7270/Q2GT5MFD
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50451154
PNG
(CHEMBL2303697)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccc(O[C@@H]2O[C@H]([C@@H](O)[C@H](O)[C@@H]2O)C(O)=O)cc1 |r,t:11|
Show InChI InChI=1S/C23H22O11S/c1-35(30,31)14-8-4-11(5-9-14)15-10-32-22(29)16(15)12-2-6-13(7-3-12)33-23-19(26)17(24)18(25)20(34-23)21(27)28/h2-9,17-20,23-26H,10H2,1H3,(H,27,28)/t17-,18-,19-,20+,23+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against COX- 1.


Bioorg Med Chem Lett 10: 2683-6 (2000)


BindingDB Entry DOI: 10.7270/Q2GT5MFD
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%