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Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with all data for entry = 50001104   
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


(RAT)
BDBM50225187
PNG
(CHEMBL28700)
Show SMILES [Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C15H12ClNO3.Na/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;/h1-7H,8,17H2,(H,18,19);/q;+1/p-1
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n/an/a 100n/an/an/an/an/an/a



A.H. Robins Company

Curated by ChEMBL


Assay Description
Inhibitory activity against Prostaglandin G/H synthase


J Med Chem 33: 2296-304 (1990)


Article DOI: 10.1021/jm00170a039
BindingDB Entry DOI: 10.7270/Q2MS3RR7
More data for this
Ligand-Target Pair
Cyclooxygenase


(RAT)
BDBM50224285
PNG
(AHR-5850D | AMFENAC SODIUM | Amfenac Sodium | Amfe...)
Show SMILES [Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3.Na/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10;/h1-8H,9,16H2,(H,17,18);/q;+1/p-1
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n/an/a 100n/an/an/an/an/an/a



A.H. Robins Company

Curated by ChEMBL


Assay Description
Inhibitory activity against Prostaglandin G/H synthase


J Med Chem 33: 2296-304 (1990)


Article DOI: 10.1021/jm00170a039
BindingDB Entry DOI: 10.7270/Q2MS3RR7
More data for this
Ligand-Target Pair
Cyclooxygenase


(RAT)
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 200n/an/an/an/an/an/a



A.H. Robins Company

Curated by ChEMBL


Assay Description
Inhibitory activity against Prostaglandin G/H synthase


J Med Chem 33: 2296-304 (1990)


Article DOI: 10.1021/jm00170a039
BindingDB Entry DOI: 10.7270/Q2MS3RR7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(RAT)
BDBM50228722
PNG
(CHEMBL75896)
Show SMILES [Na+].Nc1c(CC([O-])=O)cccc1C(=O)C1CCCCC1
Show InChI InChI=1S/C15H19NO3.Na/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10;/h4,7-8,10H,1-3,5-6,9,16H2,(H,17,18);/q;+1/p-1
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n/an/a 400n/an/an/an/an/an/a



A.H. Robins Company

Curated by ChEMBL


Assay Description
Inhibitory activity against Prostaglandin G/H synthase


J Med Chem 33: 2296-304 (1990)


Article DOI: 10.1021/jm00170a039
BindingDB Entry DOI: 10.7270/Q2MS3RR7
More data for this
Ligand-Target Pair
Cyclooxygenase


(RAT)
BDBM50228720
PNG
(CHEMBL73295)
Show SMILES CCOC(=O)Cc1cccc(C(=O)c2ccccc2)c1N
Show InChI InChI=1S/C17H17NO3/c1-2-21-15(19)11-13-9-6-10-14(16(13)18)17(20)12-7-4-3-5-8-12/h3-10H,2,11,18H2,1H3
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n/an/a 5.00E+4n/an/an/an/an/an/a



A.H. Robins Company

Curated by ChEMBL


Assay Description
Inhibitory activity against Prostaglandin G/H synthase


J Med Chem 33: 2296-304 (1990)


Article DOI: 10.1021/jm00170a039
BindingDB Entry DOI: 10.7270/Q2MS3RR7
More data for this
Ligand-Target Pair
Cyclooxygenase


(RAT)
BDBM50228719
PNG
(CHEMBL74825)
Show SMILES CCOC(=O)Cc1cccc(C(=O)c2ccc(Cl)cc2)c1N
Show InChI InChI=1S/C17H16ClNO3/c1-2-22-15(20)10-12-4-3-5-14(16(12)19)17(21)11-6-8-13(18)9-7-11/h3-9H,2,10,19H2,1H3
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n/an/a 7.30E+4n/an/an/an/an/an/a



A.H. Robins Company

Curated by ChEMBL


Assay Description
Inhibitory activity against Prostaglandin G/H synthase


J Med Chem 33: 2296-304 (1990)


Article DOI: 10.1021/jm00170a039
BindingDB Entry DOI: 10.7270/Q2MS3RR7
More data for this
Ligand-Target Pair
Cyclooxygenase


(RAT)
BDBM50228731
PNG
(AHR-9434 | AL-6515 | CHEBI:75922 | Ilevro | NEPAFE...)
Show SMILES NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N
Show InChI InChI=1S/C15H14N2O2/c16-13(18)9-11-7-4-8-12(14(11)17)15(19)10-5-2-1-3-6-10/h1-8H,9,17H2,(H2,16,18)
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n/an/a>1.00E+5n/an/an/an/an/an/a



A.H. Robins Company

Curated by ChEMBL


Assay Description
Inhibitory activity against Prostaglandin G/H synthase


J Med Chem 33: 2296-304 (1990)


Article DOI: 10.1021/jm00170a039
BindingDB Entry DOI: 10.7270/Q2MS3RR7
More data for this
Ligand-Target Pair
Cyclooxygenase


(RAT)
BDBM50228721
PNG
(CHEMBL307591)
Show SMILES Nc1c(CCO)cccc1C(=O)c1ccccc1
Show InChI InChI=1S/C15H15NO2/c16-14-11(9-10-17)7-4-8-13(14)15(18)12-5-2-1-3-6-12/h1-8,17H,9-10,16H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



A.H. Robins Company

Curated by ChEMBL


Assay Description
Inhibitory activity against Prostaglandin G/H synthase


J Med Chem 33: 2296-304 (1990)


Article DOI: 10.1021/jm00170a039
BindingDB Entry DOI: 10.7270/Q2MS3RR7
More data for this
Ligand-Target Pair
Cyclooxygenase


(RAT)
BDBM50228727
PNG
(CHEMBL306135)
Show SMILES OC(=O)Cc1cccc2c(onc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H10ClNO3/c16-11-6-4-9(5-7-11)15-12-3-1-2-10(8-13(18)19)14(12)17-20-15/h1-7H,8H2,(H,18,19)
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n/an/a>5.00E+5n/an/an/an/an/an/a



A.H. Robins Company

Curated by ChEMBL


Assay Description
Inhibitory activity against Prostaglandin G/H synthase


J Med Chem 33: 2296-304 (1990)


Article DOI: 10.1021/jm00170a039
BindingDB Entry DOI: 10.7270/Q2MS3RR7
More data for this
Ligand-Target Pair
Cyclooxygenase


(RAT)
BDBM50228729
PNG
(CHEMBL78263)
Show SMILES Nc1c(CCO)cccc1C(O)c1ccccc1
Show InChI InChI=1S/C15H17NO2/c16-14-11(9-10-17)7-4-8-13(14)15(18)12-5-2-1-3-6-12/h1-8,15,17-18H,9-10,16H2
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n/an/a>5.00E+5n/an/an/an/an/an/a



A.H. Robins Company

Curated by ChEMBL


Assay Description
Inhibitory activity against Prostaglandin G/H synthase


J Med Chem 33: 2296-304 (1990)


Article DOI: 10.1021/jm00170a039
BindingDB Entry DOI: 10.7270/Q2MS3RR7
More data for this
Ligand-Target Pair
Cyclooxygenase


(RAT)
BDBM50228564
PNG
(CHEMBL306178)
Show SMILES NC(=O)Cc1cccc(C(=O)c2ccc(Cl)cc2)c1N
Show InChI InChI=1S/C15H13ClN2O2/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)18)8-13(17)19/h1-7H,8,18H2,(H2,17,19)
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n/an/a>1.00E+6n/an/an/an/an/an/a



A.H. Robins Company

Curated by ChEMBL


Assay Description
Inhibitory activity against Prostaglandin G/H synthase


J Med Chem 33: 2296-304 (1990)


Article DOI: 10.1021/jm00170a039
BindingDB Entry DOI: 10.7270/Q2MS3RR7
More data for this
Ligand-Target Pair
Cyclooxygenase


(RAT)
BDBM50228714
PNG
(CHEMBL77275)
Show SMILES Nc1c(CCO)cccc1C(O)c1ccc(Cl)cc1
Show InChI InChI=1S/C15H16ClNO2/c16-12-6-4-11(5-7-12)15(19)13-3-1-2-10(8-9-18)14(13)17/h1-7,15,18-19H,8-9,17H2
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n/an/a>1.00E+6n/an/an/an/an/an/a



A.H. Robins Company

Curated by ChEMBL


Assay Description
Inhibitory activity against Prostaglandin G/H synthase


J Med Chem 33: 2296-304 (1990)


Article DOI: 10.1021/jm00170a039
BindingDB Entry DOI: 10.7270/Q2MS3RR7
More data for this
Ligand-Target Pair
Cyclooxygenase


(RAT)
BDBM50228723
PNG
(CHEMBL75083)
Show SMILES CCOC(=O)Cc1cccc(C(=O)c2ccc(Cl)cc2)c1NC(=O)C(F)(F)F
Show InChI InChI=1S/C19H15ClF3NO4/c1-2-28-15(25)10-12-4-3-5-14(16(12)24-18(27)19(21,22)23)17(26)11-6-8-13(20)9-7-11/h3-9H,2,10H2,1H3,(H,24,27)
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n/an/a>1.00E+6n/an/an/an/an/an/a



A.H. Robins Company

Curated by ChEMBL


Assay Description
Inhibitory activity against Prostaglandin G/H synthase


J Med Chem 33: 2296-304 (1990)


Article DOI: 10.1021/jm00170a039
BindingDB Entry DOI: 10.7270/Q2MS3RR7
More data for this
Ligand-Target Pair
Cyclooxygenase


(RAT)
BDBM50228724
PNG
(CHEMBL73205)
Show SMILES [Na+].Nc1c(CC([O-])=O)cccc1C(O)c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNO3.Na/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;/h1-7,15,20H,8,17H2,(H,18,19);/q;+1/p-1
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n/an/a>1.00E+6n/an/an/an/an/an/a



A.H. Robins Company

Curated by ChEMBL


Assay Description
Inhibitory activity against Prostaglandin G/H synthase


J Med Chem 33: 2296-304 (1990)


Article DOI: 10.1021/jm00170a039
BindingDB Entry DOI: 10.7270/Q2MS3RR7
More data for this
Ligand-Target Pair
Cyclooxygenase


(RAT)
BDBM50228725
PNG
(CHEMBL73348)
Show SMILES [Na+].Nc1c(CC([O-])=O)cccc1C(O)c1ccccc1
Show InChI InChI=1S/C15H15NO3.Na/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10;/h1-8,15,19H,9,16H2,(H,17,18);/q;+1/p-1
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n/an/a>1.00E+6n/an/an/an/an/an/a



A.H. Robins Company

Curated by ChEMBL


Assay Description
Inhibitory activity against Prostaglandin G/H synthase


J Med Chem 33: 2296-304 (1990)


Article DOI: 10.1021/jm00170a039
BindingDB Entry DOI: 10.7270/Q2MS3RR7
More data for this
Ligand-Target Pair
Cyclooxygenase


(RAT)
BDBM50228716
PNG
(CHEMBL451236)
Show SMILES OC(=O)Cc1cccc(C(=O)c2ccccc2)c1[N+]([O-])=O
Show InChI InChI=1S/C15H11NO5/c17-13(18)9-11-7-4-8-12(14(11)16(20)21)15(19)10-5-2-1-3-6-10/h1-8H,9H2,(H,17,18)
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n/an/a>1.00E+6n/an/an/an/an/an/a



A.H. Robins Company

Curated by ChEMBL


Assay Description
Inhibitory activity against Prostaglandin G/H synthase


J Med Chem 33: 2296-304 (1990)


Article DOI: 10.1021/jm00170a039
BindingDB Entry DOI: 10.7270/Q2MS3RR7
More data for this
Ligand-Target Pair
Cyclooxygenase


(RAT)
BDBM50228730
PNG
(CHEMBL75445)
Show SMILES Nc1c(cccc1C(=O)c1ccccc1)C(=O)CCC(O)=O
Show InChI InChI=1S/C17H15NO4/c18-16-12(14(19)9-10-15(20)21)7-4-8-13(16)17(22)11-5-2-1-3-6-11/h1-8H,9-10,18H2,(H,20,21)
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n/an/a>1.00E+6n/an/an/an/an/an/a



A.H. Robins Company

Curated by ChEMBL


Assay Description
Inhibitory activity against Prostaglandin G/H synthase


J Med Chem 33: 2296-304 (1990)


Article DOI: 10.1021/jm00170a039
BindingDB Entry DOI: 10.7270/Q2MS3RR7
More data for this
Ligand-Target Pair
Cyclooxygenase


(RAT)
BDBM50228728
PNG
(CHEMBL76126)
Show SMILES OC(=O)Cc1cccc2c(onc12)-c1ccccc1
Show InChI InChI=1S/C15H11NO3/c17-13(18)9-11-7-4-8-12-14(11)16-19-15(12)10-5-2-1-3-6-10/h1-8H,9H2,(H,17,18)
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n/an/a>1.00E+6n/an/an/an/an/an/a



A.H. Robins Company

Curated by ChEMBL


Assay Description
Inhibitory activity against Prostaglandin G/H synthase


J Med Chem 33: 2296-304 (1990)


Article DOI: 10.1021/jm00170a039
BindingDB Entry DOI: 10.7270/Q2MS3RR7
More data for this
Ligand-Target Pair
Cyclooxygenase


(RAT)
BDBM50228726
PNG
(CHEMBL307484)
Show SMILES Nc1c(cccc1C(=O)c1ccc(Cl)cc1)C(=O)CCC(O)=O
Show InChI InChI=1S/C17H14ClNO4/c18-11-6-4-10(5-7-11)17(23)13-3-1-2-12(16(13)19)14(20)8-9-15(21)22/h1-7H,8-9,19H2,(H,21,22)
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n/an/a>1.00E+6n/an/an/an/an/an/a



A.H. Robins Company

Curated by ChEMBL


Assay Description
Inhibitory activity against Prostaglandin G/H synthase


J Med Chem 33: 2296-304 (1990)


Article DOI: 10.1021/jm00170a039
BindingDB Entry DOI: 10.7270/Q2MS3RR7
More data for this
Ligand-Target Pair
Cyclooxygenase


(RAT)
BDBM50228713
PNG
(CHEMBL75581)
Show SMILES Nc1c(CCO)cccc1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNO2/c16-12-6-4-11(5-7-12)15(19)13-3-1-2-10(8-9-18)14(13)17/h1-7,18H,8-9,17H2
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n/an/a>1.00E+6n/an/an/an/an/an/a



A.H. Robins Company

Curated by ChEMBL


Assay Description
Inhibitory activity against Prostaglandin G/H synthase


J Med Chem 33: 2296-304 (1990)


Article DOI: 10.1021/jm00170a039
BindingDB Entry DOI: 10.7270/Q2MS3RR7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50012909
PNG
(CHEMBL76451 | [3-(4-Chloro-benzoyl)-2-nitro-phenyl...)
Show SMILES OC(=O)Cc1cccc(C(=O)c2ccc(Cl)cc2)c1[N+]([O-])=O
Show InChI InChI=1S/C15H10ClNO5/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(8-13(18)19)14(12)17(21)22/h1-7H,8H2,(H,18,19)
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n/an/a>1.00E+6n/an/an/an/an/an/a



A.H. Robins Company

Curated by ChEMBL


Assay Description
Inhibitory activity against Prostaglandin G/H synthase


J Med Chem 33: 2296-304 (1990)


Article DOI: 10.1021/jm00170a039
BindingDB Entry DOI: 10.7270/Q2MS3RR7
More data for this
Ligand-Target Pair
Cyclooxygenase


(RAT)
BDBM50228732
PNG
(CHEMBL75646)
Show SMILES CN(C)c1c(CC(O)=O)cccc1C(=O)c1ccccc1
Show InChI InChI=1S/C17H17NO3/c1-18(2)16-13(11-15(19)20)9-6-10-14(16)17(21)12-7-4-3-5-8-12/h3-10H,11H2,1-2H3,(H,19,20)
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n/an/a>1.00E+6n/an/an/an/an/an/a



A.H. Robins Company

Curated by ChEMBL


Assay Description
Inhibitory activity against Prostaglandin G/H synthase


J Med Chem 33: 2296-304 (1990)


Article DOI: 10.1021/jm00170a039
BindingDB Entry DOI: 10.7270/Q2MS3RR7
More data for this
Ligand-Target Pair