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Compile Data Set for Download or QSAR

Found 234 hits with Last Name = 'ghebreselasie' and Initial = 'k'   
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 1


(Homo sapiens (Human))
BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a 9n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of COX1


J Med Chem 55: 2287-300 (2012)


Article DOI: 10.1021/jm201528b
BindingDB Entry DOI: 10.7270/Q2WW7JQB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50561580
PNG
(CHEMBL4777544)
Show SMILES COc1cccc2n(Cc3ccc(Cl)cc3)c3c(CCN=C3C)c12 |c:21|
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TBA

Assay Description
Inhibition of mouse COX2 using 2-arachidonylglycerol as substrate preincubated for 3 mins followed by substrate addition and measured for 30 sec by L...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00555
BindingDB Entry DOI: 10.7270/Q2N58R3Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50336971
PNG
(5-(4-iodophenyl)-1-(4-(methylsulfonyl)phenyl)-3-(t...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(I)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12F3IN2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(18,19)20)11-2-4-12(21)5-3-11/h2-10H,1H3
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TBA

Curated by ChEMBL


Assay Description
Inhibition of COX2 in mouse LPS-stimulated RAW264.7 cells after 30 mins


ACS Med Chem Lett 2: 160-164 (2011)


Article DOI: 10.1021/ml100232q
BindingDB Entry DOI: 10.7270/Q25T3MG9
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
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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TBA

Curated by ChEMBL


Assay Description
Inhibition of mouse purified COX2 after 20 mins


ACS Med Chem Lett 2: 160-164 (2011)


Article DOI: 10.1021/ml100232q
BindingDB Entry DOI: 10.7270/Q25T3MG9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
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 40n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
We evaluated the ability of test compounds to inhibit purified ovine COX-1 or murine COX-2 utilizing previously published protocols. [Uddin et al, Ca...


ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(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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Vanderbilt Institute of Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of COX2


J Med Chem 55: 2287-300 (2012)


Article DOI: 10.1021/jm201528b
BindingDB Entry DOI: 10.7270/Q2WW7JQB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50336964
PNG
(4-[5-(3-Iodophenyl)-3-(trifluoromethyl)-1H-pyrazol...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1cccc(I)c1)C(F)(F)F
Show InChI InChI=1S/C16H11F3IN3O2S/c17-16(18,19)15-9-14(10-2-1-3-11(20)8-10)23(22-15)12-4-6-13(7-5-12)26(21,24)25/h1-9H,(H2,21,24,25)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of COX2 in mouse LPS-stimulated RAW264.7 cells after 30 mins


ACS Med Chem Lett 2: 160-164 (2011)


Article DOI: 10.1021/ml100232q
BindingDB Entry DOI: 10.7270/Q25T3MG9
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50561529
PNG
(CHEMBL4792985)
Show SMILES COc1ccc(cc1)-n1nc(CCC(=O)NCCCCNC(=O)c2ccc(C3=c4cc5CCC[N+]6=c5c(CCC6)c4Oc4c5CCCN6CCCc(cc34)c56)c(c2)C([O-])=O)cc1-c1ccc(C)cc1 |c:28,35|
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TBA

Assay Description
Inhibition of COX-1 in human OVCAR3 cells assessed as [14C] arachidonic acid remaining using [14C] arachidonic acid as substrate preincubated for 30 ...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00280
BindingDB Entry DOI: 10.7270/Q21C21J2
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
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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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...


ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50336971
PNG
(5-(4-iodophenyl)-1-(4-(methylsulfonyl)phenyl)-3-(t...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(I)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12F3IN2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(18,19)20)11-2-4-12(21)5-3-11/h2-10H,1H3
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TBA

Curated by ChEMBL


Assay Description
Inhibition of mouse purified COX2 after 20 mins


ACS Med Chem Lett 2: 160-164 (2011)


Article DOI: 10.1021/ml100232q
BindingDB Entry DOI: 10.7270/Q25T3MG9
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
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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Vanderbilt Institute of Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of COX1


J Med Chem 55: 2287-300 (2012)


Article DOI: 10.1021/jm201528b
BindingDB Entry DOI: 10.7270/Q2WW7JQB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(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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n/an/a 54n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of COX-2 in human HNSCC 1483 cells using [14C] arachidonic acid as substrate preincubated for 30 mins before substrate addition measured a...


J Med Chem 55: 2287-300 (2012)


Article DOI: 10.1021/jm201528b
BindingDB Entry DOI: 10.7270/Q2WW7JQB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
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 60n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of mouse COX-2 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay


ACS Med Chem Lett 5: 1254-8 (2014)


Article DOI: 10.1021/ml500344j
BindingDB Entry DOI: 10.7270/Q2BK1DZG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50336964
PNG
(4-[5-(3-Iodophenyl)-3-(trifluoromethyl)-1H-pyrazol...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1cccc(I)c1)C(F)(F)F
Show InChI InChI=1S/C16H11F3IN3O2S/c17-16(18,19)15-9-14(10-2-1-3-11(20)8-10)23(22-15)12-4-6-13(7-5-12)26(21,24)25/h1-9H,(H2,21,24,25)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of mouse purified COX2 after 20 mins


ACS Med Chem Lett 2: 160-164 (2011)


Article DOI: 10.1021/ml100232q
BindingDB Entry DOI: 10.7270/Q25T3MG9
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50033168
PNG
(CHEMBL3357106)
Show SMILES COc1ccc(cc1)C1=C(C(=O)OC1)c1ccc(I)cc1 |t:9|
Show InChI InChI=1S/C17H13IO3/c1-20-14-8-4-11(5-9-14)15-10-21-17(19)16(15)12-2-6-13(18)7-3-12/h2-9H,10H2,1H3
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay


ACS Med Chem Lett 5: 1254-8 (2014)


Article DOI: 10.1021/ml500344j
BindingDB Entry DOI: 10.7270/Q2BK1DZG
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2 [18-604,R106Q]


(Mus musculus (Mouse))
BDBM50312668
PNG
(CHEMBL1076638 | Chemocoxib A (12) | N-{(Succinylpo...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCCNC(=O)CCC(=O)O[C@H]3[C@@H]4COC(=O)[C@H]4[C@@H](c4cc(OC)c(OC)c(OC)c4)c4cc5OCOc5cc34)c2c1 |r|
Show InChI InChI=1S/C49H50ClN3O13/c1-26-31(32-20-30(59-2)12-13-36(32)53(26)48(57)27-8-10-29(50)11-9-27)23-42(55)52-17-7-6-16-51-41(54)14-15-43(56)66-46-34-22-38-37(64-25-65-38)21-33(34)44(45-35(46)24-63-49(45)58)28-18-39(60-3)47(62-5)40(19-28)61-4/h8-13,18-22,35,44-46H,6-7,14-17,23-25H2,1-5H3,(H,51,54)(H,52,55)/t35-,44+,45-,46-/m1/s1
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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
We evaluated the ability of test compounds to inhibit purified ovine COX-1 or murine COX-2 utilizing previously published protocols. [Uddin et al, Ca...


ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50561529
PNG
(CHEMBL4792985)
Show SMILES COc1ccc(cc1)-n1nc(CCC(=O)NCCCCNC(=O)c2ccc(C3=c4cc5CCC[N+]6=c5c(CCC6)c4Oc4c5CCCN6CCCc(cc34)c56)c(c2)C([O-])=O)cc1-c1ccc(C)cc1 |c:28,35|
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TBA

Assay Description
Inhibition of ovine COX-1 assessed as [14C] arachidonic acid remaining using [14C] arachidonic acid as substrate preincubated for 20 mins followed by...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00280
BindingDB Entry DOI: 10.7270/Q21C21J2
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM205489
PNG
(Cytotoxic conjugates, 6)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCNC(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)CCCC3(C)C)c2c1 |c:39|
Show InChI InChI=1S/C41H48ClN3O4/c1-27(13-19-36-29(3)12-9-21-41(36,5)6)10-8-11-28(2)24-38(46)43-22-23-44-39(47)26-34-30(4)45(37-20-18-33(49-7)25-35(34)37)40(48)31-14-16-32(42)17-15-31/h8,10-11,13-20,24-25H,9,12,21-23,26H2,1-7H3,(H,43,46)(H,44,47)/b11-8+,19-13+,27-10+,28-24+
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Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...


ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50110164
PNG
((Z)-2-(3-(4-(methylthio)benzylidene)-6-fluoro-2-me...)
Show SMILES CSc1ccc(\C=C2\C(C)=C(CC(O)=O)c3cc(F)ccc23)cc1 |t:9|
Show InChI InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
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Vanderbilt Institute of Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of COX1


J Med Chem 55: 2287-300 (2012)


Article DOI: 10.1021/jm201528b
BindingDB Entry DOI: 10.7270/Q2WW7JQB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50272862
PNG
((E)-2'-des-methyl sulindac sulfide | 2-desmethylsu...)
Show SMILES CSc1ccc(\C=C2/C=C(CC(O)=O)c3cc(F)ccc23)cc1 |t:8|
Show InChI InChI=1S/C19H15FO2S/c1-23-16-5-2-12(3-6-16)8-13-9-14(10-19(21)22)18-11-15(20)4-7-17(13)18/h2-9,11H,10H2,1H3,(H,21,22)/b13-8+
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n/an/a 116n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of COX-1 in human OVCAR3 cells using [14C] arachidonic acid as substrate preincubated for 30 mins before substrate addition measured after...


J Med Chem 55: 2287-300 (2012)


Article DOI: 10.1021/jm201528b
BindingDB Entry DOI: 10.7270/Q2WW7JQB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50033167
PNG
(CHEMBL3357105)
Show SMILES COc1ccc(cc1)C1=C(C(=O)OC1)c1ccc(Br)cc1 |t:9|
Show InChI InChI=1S/C17H13BrO3/c1-20-14-8-4-11(5-9-14)15-10-21-17(19)16(15)12-2-6-13(18)7-3-12/h2-9H,10H2,1H3
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n/an/a 120n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay


ACS Med Chem Lett 5: 1254-8 (2014)


Article DOI: 10.1021/ml500344j
BindingDB Entry DOI: 10.7270/Q2BK1DZG
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50110164
PNG
((Z)-2-(3-(4-(methylthio)benzylidene)-6-fluoro-2-me...)
Show SMILES CSc1ccc(\C=C2\C(C)=C(CC(O)=O)c3cc(F)ccc23)cc1 |t:9|
Show InChI InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
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n/an/a 140n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of COX2


J Med Chem 55: 2287-300 (2012)


Article DOI: 10.1021/jm201528b
BindingDB Entry DOI: 10.7270/Q2WW7JQB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM205496
PNG
(Cytotoxic conjugates, 14)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCCOC(=O)CCC(=O)O[C@H]3C4COC(=O)[C@H]4[C@@H](c4cc(OC)c(OC)c(OC)c4)c4cc5OCOc5cc34)c2c1 |r|
Show InChI InChI=1S/C49H49ClN2O14/c1-26-31(32-20-30(58-2)12-13-36(32)52(26)48(56)27-8-10-29(50)11-9-27)23-41(53)51-16-6-7-17-62-42(54)14-15-43(55)66-46-34-22-38-37(64-25-65-38)21-33(34)44(45-35(46)24-63-49(45)57)28-18-39(59-3)47(61-5)40(19-28)60-4/h8-13,18-22,35,44-46H,6-7,14-17,23-25H2,1-5H3,(H,51,53)/t35?,44-,45+,46+/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...


ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50561580
PNG
(CHEMBL4777544)
Show SMILES COc1cccc2n(Cc3ccc(Cl)cc3)c3c(CCN=C3C)c12 |c:21|
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TBA

Assay Description
Inhibition of mouse COX2 using arachidonic acid and 2-arachidonylglycerol as substrate preincubated for 5 mins followed by substrate addition and mea...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00555
BindingDB Entry DOI: 10.7270/Q2N58R3Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM13065
PNG
(5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluor...)
Show SMILES COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a 160n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of COX-1 in human OVCAR3 cells using [14C] arachidonic acid as substrate preincubated for 30 mins before substrate addition measured after...


J Med Chem 55: 2287-300 (2012)


Article DOI: 10.1021/jm201528b
BindingDB Entry DOI: 10.7270/Q2WW7JQB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM205497
PNG
(Cytotoxic conjugates, 15)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCc3ccc(CNC(=O)CCC(=O)O[C@H]4C5COC(=O)[C@H]5[C@@H](c5cc(OC)c(OC)c(OC)c5)c5cc6OCOc6cc45)cc3)c2c1 |r|
Show InChI InChI=1S/C53H50ClN3O13/c1-28-35(36-20-34(63-2)14-15-40(36)57(28)52(61)31-10-12-33(54)13-11-31)23-46(59)56-25-30-8-6-29(7-9-30)24-55-45(58)16-17-47(60)70-50-38-22-42-41(68-27-69-42)21-37(38)48(49-39(50)26-67-53(49)62)32-18-43(64-3)51(66-5)44(19-32)65-4/h6-15,18-22,39,48-50H,16-17,23-27H2,1-5H3,(H,55,58)(H,56,59)/t39?,48-,49+,50+/m0/s1
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n/an/a 180n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...


ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50033277
PNG
(CHEMBL3357103)
Show SMILES COc1ccc(cc1)C1=C(C(=O)OC1)c1cccc(F)c1 |t:9|
Show InChI InChI=1S/C17H13FO3/c1-20-14-7-5-11(6-8-14)15-10-21-17(19)16(15)12-3-2-4-13(18)9-12/h2-9H,10H2,1H3
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n/an/a 180n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of COX-1 in human OVCAR3 cells by cell-based assay


ACS Med Chem Lett 5: 1254-8 (2014)


Article DOI: 10.1021/ml500344j
BindingDB Entry DOI: 10.7270/Q2BK1DZG
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50561580
PNG
(CHEMBL4777544)
Show SMILES COc1cccc2n(Cc3ccc(Cl)cc3)c3c(CCN=C3C)c12 |c:21|
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TBA

Assay Description
Inhibition of mouse COX2 using [1-14C]AA as substrate preincubated for 20 mins followed by substrate addition and measured for 30 sec by thin layer c...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00555
BindingDB Entry DOI: 10.7270/Q2N58R3Q
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2 [18-604,S516A]


(Mus musculus (Mouse))
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 220n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
We evaluated the ability of test compounds to inhibit purified ovine COX-1 or murine COX-2 utilizing previously published protocols. [Uddin et al, Ca...


ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM205487
PNG
(Cytotoxic conjugates, 4)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)Nc3ccc(CNC(=O)CCC(=O)O[C@H]([C@@H](NC(=O)c4ccccc4)c4ccccc4)C(=O)O[C@H]4C[C@@]5(O)[C@@H](OC(=O)c6ccccc6)[C@@H]6[C@@]7(CO[C@@H]7C[C@H](O)[C@@]6(C)C(=O)[C@H](OC(C)=O)C(=C4C)C5(C)C)OC(C)=O)cc3)c2c1 |r,t:93|
Show InChI InChI=1S/C77H77ClN4O19/c1-42-57(39-77(94)69(100-72(92)50-22-16-11-17-23-50)67-75(7,58(85)38-59-76(67,41-96-59)101-45(4)84)68(89)65(97-44(3)83)63(42)74(77,5)6)98-73(93)66(64(47-18-12-9-13-19-47)81-70(90)48-20-14-10-15-21-48)99-62(88)35-34-60(86)79-40-46-24-30-52(31-25-46)80-61(87)37-54-43(2)82(56-33-32-53(95-8)36-55(54)56)71(91)49-26-28-51(78)29-27-49/h9-33,36,57-59,64-67,69,85,94H,34-35,37-41H2,1-8H3,(H,79,86)(H,80,87)(H,81,90)/t57-,58-,59+,64-,65+,66+,67-,69-,75+,76-,77+/m0/s1
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n/an/a 250n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...


ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM205495
PNG
(Cytotoxic conjugates, 13)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCOC(=O)CCC(=O)O[C@H]3C4COC(=O)[C@H]4[C@@H](c4cc(OC)c(OC)c(OC)c4)c4cc5OCOc5cc34)c2c1 |r|
Show InChI InChI=1S/C47H45ClN2O14/c1-24-29(30-18-28(56-2)10-11-34(30)50(24)46(54)25-6-8-27(48)9-7-25)21-39(51)49-14-15-60-40(52)12-13-41(53)64-44-32-20-36-35(62-23-63-36)19-31(32)42(43-33(44)22-61-47(43)55)26-16-37(57-3)45(59-5)38(17-26)58-4/h6-11,16-20,33,42-44H,12-15,21-23H2,1-5H3,(H,49,51)/t33?,42-,43+,44+/m0/s1
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n/an/a 250n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...


ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
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 250n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
We evaluated the ability of test compounds to inhibit purified ovine COX-1 or murine COX-2 utilizing previously published protocols. [Uddin et al, Ca...


ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50336967
PNG
(CHEMBL1672579 | ethyl 5-(4-iodophenyl)-1-(4-sulfam...)
Show SMILES CCOC(=O)c1cc(-c2ccc(I)cc2)n(n1)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C18H16IN3O4S/c1-2-26-18(23)16-11-17(12-3-5-13(19)6-4-12)22(21-16)14-7-9-15(10-8-14)27(20,24)25/h3-11H,2H2,1H3,(H2,20,24,25)
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n/an/a 260n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of mouse purified COX2 after 20 mins


ACS Med Chem Lett 2: 160-164 (2011)


Article DOI: 10.1021/ml100232q
BindingDB Entry DOI: 10.7270/Q25T3MG9
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50312668
PNG
(CHEMBL1076638 | Chemocoxib A (12) | N-{(Succinylpo...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCCNC(=O)CCC(=O)O[C@H]3[C@@H]4COC(=O)[C@H]4[C@@H](c4cc(OC)c(OC)c(OC)c4)c4cc5OCOc5cc34)c2c1 |r|
Show InChI InChI=1S/C49H50ClN3O13/c1-26-31(32-20-30(59-2)12-13-36(32)53(26)48(57)27-8-10-29(50)11-9-27)23-42(55)52-17-7-6-16-51-41(54)14-15-43(56)66-46-34-22-38-37(64-25-65-38)21-33(34)44(45-35(46)24-63-49(45)58)28-18-39(60-3)47(62-5)40(19-28)61-4/h8-13,18-22,35,44-46H,6-7,14-17,23-25H2,1-5H3,(H,51,54)(H,52,55)/t35-,44+,45-,46-/m1/s1
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n/an/a 290n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
We evaluated the ability of test compounds to inhibit purified ovine COX-1 or murine COX-2 utilizing previously published protocols. [Uddin et al, Ca...


ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50312668
PNG
(CHEMBL1076638 | Chemocoxib A (12) | N-{(Succinylpo...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCCNC(=O)CCC(=O)O[C@H]3[C@@H]4COC(=O)[C@H]4[C@@H](c4cc(OC)c(OC)c(OC)c4)c4cc5OCOc5cc34)c2c1 |r|
Show InChI InChI=1S/C49H50ClN3O13/c1-26-31(32-20-30(59-2)12-13-36(32)53(26)48(57)27-8-10-29(50)11-9-27)23-42(55)52-17-7-6-16-51-41(54)14-15-43(56)66-46-34-22-38-37(64-25-65-38)21-33(34)44(45-35(46)24-63-49(45)58)28-18-39(60-3)47(62-5)40(19-28)61-4/h8-13,18-22,35,44-46H,6-7,14-17,23-25H2,1-5H3,(H,51,54)(H,52,55)/t35-,44+,45-,46-/m1/s1
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n/an/a 290n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...


ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2 [18-604,R106Q]


(Mus musculus (Mouse))
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 300n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
We evaluated the ability of test compounds to inhibit purified ovine COX-1 or murine COX-2 utilizing previously published protocols. [Uddin et al, Ca...


ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50033170
PNG
(CHEMBL3357108)
Show SMILES COc1ccc(cc1)C1=C(C(=O)OC1)c1cccc(Cl)c1F |t:9|
Show InChI InChI=1S/C17H12ClFO3/c1-21-11-7-5-10(6-8-11)13-9-22-17(20)15(13)12-3-2-4-14(18)16(12)19/h2-8H,9H2,1H3
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay


ACS Med Chem Lett 5: 1254-8 (2014)


Article DOI: 10.1021/ml500344j
BindingDB Entry DOI: 10.7270/Q2BK1DZG
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50273065
PNG
((E)-2-(1-(Biphenyl-4-ylmethylene)-5-fluoro-1H-inde...)
Show SMILES OC(=O)CC1=C\C(=C/c2ccc(cc2)-c2ccccc2)c2ccc(F)cc12 |t:4|
Show InChI InChI=1S/C24H17FO2/c25-21-10-11-22-19(13-20(14-24(26)27)23(22)15-21)12-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-13,15H,14H2,(H,26,27)/b19-12+
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n/an/a 300n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of COX-1 in human OVCAR3 cells using [14C] arachidonic acid as substrate preincubated for 30 mins before substrate addition measured after...


J Med Chem 55: 2287-300 (2012)


Article DOI: 10.1021/jm201528b
BindingDB Entry DOI: 10.7270/Q2WW7JQB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50336970
PNG
(5-(3-iodophenyl)-1-(4-(methylsulfonyl)phenyl)-3-(t...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1cccc(I)c1)C(F)(F)F
Show InChI InChI=1S/C17H12F3IN2O2S/c1-26(24,25)14-7-5-13(6-8-14)23-15(10-16(22-23)17(18,19)20)11-3-2-4-12(21)9-11/h2-10H,1H3
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n/an/a 320n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of mouse purified COX2 after 20 mins


ACS Med Chem Lett 2: 160-164 (2011)


Article DOI: 10.1021/ml100232q
BindingDB Entry DOI: 10.7270/Q25T3MG9
More data for this
Ligand-Target Pair
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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n/an/a 340n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of COX2


J Med Chem 55: 2287-300 (2012)


Article DOI: 10.1021/jm201528b
BindingDB Entry DOI: 10.7270/Q2WW7JQB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50033166
PNG
(CHEMBL3357104)
Show SMILES COc1ccc(cc1)C1=C(C(=O)OC1)c1ccc(F)cc1 |t:9|
Show InChI InChI=1S/C17H13FO3/c1-20-14-8-4-11(5-9-14)15-10-21-17(19)16(15)12-2-6-13(18)7-3-12/h2-9H,10H2,1H3
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n/an/a 360n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of COX-1 in human OVCAR3 cells by cell-based assay


ACS Med Chem Lett 5: 1254-8 (2014)


Article DOI: 10.1021/ml500344j
BindingDB Entry DOI: 10.7270/Q2BK1DZG
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50033277
PNG
(CHEMBL3357103)
Show SMILES COc1ccc(cc1)C1=C(C(=O)OC1)c1cccc(F)c1 |t:9|
Show InChI InChI=1S/C17H13FO3/c1-20-14-7-5-11(6-8-14)15-10-21-17(19)16(15)12-3-2-4-13(18)9-12/h2-9H,10H2,1H3
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n/an/a 360n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay


ACS Med Chem Lett 5: 1254-8 (2014)


Article DOI: 10.1021/ml500344j
BindingDB Entry DOI: 10.7270/Q2BK1DZG
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50033167
PNG
(CHEMBL3357105)
Show SMILES COc1ccc(cc1)C1=C(C(=O)OC1)c1ccc(Br)cc1 |t:9|
Show InChI InChI=1S/C17H13BrO3/c1-20-14-8-4-11(5-9-14)15-10-21-17(19)16(15)12-2-6-13(18)7-3-12/h2-9H,10H2,1H3
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n/an/a 450n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of mouse COX-2 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay


ACS Med Chem Lett 5: 1254-8 (2014)


Article DOI: 10.1021/ml500344j
BindingDB Entry DOI: 10.7270/Q2BK1DZG
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM205488
PNG
(Cytotoxic conjugates, 5)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCOC(=O)\C=C(\C)/C=C/C=C(\C)/C=C/C3=C(C)CCCC3(C)C)c2c1 |c:39|
Show InChI InChI=1S/C41H47ClN2O5/c1-27(13-19-36-29(3)12-9-21-41(36,5)6)10-8-11-28(2)24-39(46)49-23-22-43-38(45)26-34-30(4)44(37-20-18-33(48-7)25-35(34)37)40(47)31-14-16-32(42)17-15-31/h8,10-11,13-20,24-25H,9,12,21-23,26H2,1-7H3,(H,43,45)/b11-8+,19-13+,27-10+,28-24-
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n/an/a 450n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...


ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2 [18-604,V509I]


(Mus musculus (Mouse))
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 450n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
We evaluated the ability of test compounds to inhibit purified ovine COX-1 or murine COX-2 utilizing previously published protocols. [Uddin et al, Ca...


ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50388954
PNG
(CHEMBL2063559)
Show SMILES Fc1ccc2\C(=C\c3ccc(cc3)-c3ccccc3)C=C(CC(=O)NS(=O)(=O)C(F)(F)F)c2c1 |t:21|
Show InChI InChI=1S/C25H17F4NO3S/c26-21-10-11-22-19(12-16-6-8-18(9-7-16)17-4-2-1-3-5-17)13-20(23(22)15-21)14-24(31)30-34(32,33)25(27,28)29/h1-13,15H,14H2,(H,30,31)/b19-12+
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n/an/a 470n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 using [14C] arachidonic acid as substrate preincubated for 17 mins before substrate addition measured after 3 mins by thin-...


J Med Chem 55: 2287-300 (2012)


Article DOI: 10.1021/jm201528b
BindingDB Entry DOI: 10.7270/Q2WW7JQB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM205494
PNG
(Cytotoxic conjugates, 11)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCNC(=O)CCC(=O)O[C@H]3C4COC(=O)[C@H]4[C@@H](c4cc(OC)c(OC)c(OC)c4)c4cc5OCOc5cc34)c2c1 |r|
Show InChI InChI=1S/C47H46ClN3O13/c1-24-29(30-18-28(57-2)10-11-34(30)51(24)46(55)25-6-8-27(48)9-7-25)21-40(53)50-15-14-49-39(52)12-13-41(54)64-44-32-20-36-35(62-23-63-36)19-31(32)42(43-33(44)22-61-47(43)56)26-16-37(58-3)45(60-5)38(17-26)59-4/h6-11,16-20,33,42-44H,12-15,21-23H2,1-5H3,(H,49,52)(H,50,53)/t33?,42-,43+,44+/m0/s1
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n/an/a 470n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...


ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50033173
PNG
(CHEMBL3357111)
Show SMILES Fc1cccc(c1)C1=C(COC1=O)c1ccc(cc1)C#N |t:8|
Show InChI InChI=1S/C17H10FNO2/c18-14-3-1-2-13(8-14)16-15(10-21-17(16)20)12-6-4-11(9-19)5-7-12/h1-8H,10H2
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Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay


ACS Med Chem Lett 5: 1254-8 (2014)


Article DOI: 10.1021/ml500344j
BindingDB Entry DOI: 10.7270/Q2BK1DZG
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50033166
PNG
(CHEMBL3357104)
Show SMILES COc1ccc(cc1)C1=C(C(=O)OC1)c1ccc(F)cc1 |t:9|
Show InChI InChI=1S/C17H13FO3/c1-20-14-8-4-11(5-9-14)15-10-21-17(19)16(15)12-2-6-13(18)7-3-12/h2-9H,10H2,1H3
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n/an/a 480n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to radiolabeled prostaglandins preincubated for 15 mins by TLC-based assay


ACS Med Chem Lett 5: 1254-8 (2014)


Article DOI: 10.1021/ml500344j
BindingDB Entry DOI: 10.7270/Q2BK1DZG
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM205498
PNG
(Cytotoxic conjugates, 16)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCCNC(=O)CCC(=O)OC3CCCCC3)c2c1
Show InChI InChI=1S/C33H40ClN3O6/c1-22-27(28-20-26(42-2)14-15-29(28)37(22)33(41)23-10-12-24(34)13-11-23)21-31(39)36-19-7-6-18-35-30(38)16-17-32(40)43-25-8-4-3-5-9-25/h10-15,20,25H,3-9,16-19,21H2,1-2H3,(H,35,38)(H,36,39)
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n/an/a 480n/an/an/an/an/an/a



Vanderbilt Institute of Chemical Biology, Vanderbilt University School of Medicine



Assay Description
Each molecule was evaluated for its ability to inhibit purified mouse COX-2 or ovine COX-1 using a previously described assay. [Kalgutkar et al, J. M...


ACS Chem Biol 11: 3052-3060 (2016)


Article DOI: 10.1021/acschembio.6b00560
BindingDB Entry DOI: 10.7270/Q23777JP
More data for this
Ligand-Target Pair
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