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Compile Data Set for Download or QSAR

Found 588 hits with Last Name = 'guiral' and Initial = 's'   
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
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50372597
PNG
(CHEMBL272424)
Show SMILES Fc1ccc2c3[nH]c(nc3c3cc[nH]c(=O)c3c2c1)-c1c(F)cccc1Cl
Show InChI InChI=1S/C20H10ClF2N3O/c21-13-2-1-3-14(23)16(13)19-25-17-10-5-4-9(22)8-12(10)15-11(18(17)26-19)6-7-24-20(15)27/h1-8H,(H,24,27)(H,25,26)
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n/an/a 0.200n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human JAK2


Bioorg Med Chem Lett 17: 6816-20 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.033
BindingDB Entry DOI: 10.7270/Q25X29RT
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50302429
PNG
(2-(9-(2-hydroxy-2-methylpropyl)-6-(isopentyloxy)-1...)
Show SMILES CC(C)CCOc1ccc2c3[nH]c(nc3c3ccc(CC(C)(C)O)cc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C32H30N4O2/c1-19(2)12-13-38-23-9-11-25-27(15-23)26-14-20(16-32(3,4)37)8-10-24(26)29-30(25)36-31(35-29)28-21(17-33)6-5-7-22(28)18-34/h5-11,14-15,19,37H,12-13,16H2,1-4H3,(H,35,36)
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n/an/a 0.400n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 5837-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.085
BindingDB Entry DOI: 10.7270/Q2MG7PKK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50372597
PNG
(CHEMBL272424)
Show SMILES Fc1ccc2c3[nH]c(nc3c3cc[nH]c(=O)c3c2c1)-c1c(F)cccc1Cl
Show InChI InChI=1S/C20H10ClF2N3O/c21-13-2-1-3-14(23)16(13)19-25-17-10-5-4-9(22)8-12(10)15-11(18(17)26-19)6-7-24-20(15)27/h1-8H,(H,24,27)(H,25,26)
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n/an/a 0.600n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human JAK3


Bioorg Med Chem Lett 17: 6816-20 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.033
BindingDB Entry DOI: 10.7270/Q25X29RT
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50270592
PNG
(2-(6-(2-cyclopropylethoxy)-9-(2-hydroxy-2-methylpr...)
Show SMILES CC(C)(O)Cc1ccc2c3nc([nH]c3c3ccc(OCCC4CC4)cc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C32H28N4O2/c1-32(2,37)16-20-8-10-24-26(14-20)27-15-23(38-13-12-19-6-7-19)9-11-25(27)30-29(24)35-31(36-30)28-21(17-33)4-3-5-22(28)18-34/h3-5,8-11,14-15,19,37H,6-7,12-13,16H2,1-2H3,(H,35,36)
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n/an/a 0.900n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 5837-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.085
BindingDB Entry DOI: 10.7270/Q2MG7PKK
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50362592
PNG
(CHEMBL1938870)
Show SMILES OC(=O)Cn1nnc(n1)-c1cc(no1)N1CCC(CC1)Oc1cc(F)ccc1Br
Show InChI InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human SCD-1


J Med Chem 54: 5082-96 (2011)


Article DOI: 10.1021/jm200319u
BindingDB Entry DOI: 10.7270/Q2348MGP
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50337654
PNG
(1-(3-(cyclopropylethynyl)benzyl)-3-isopropyl-1-(3-...)
Show SMILES CC(C)NC(=O)N(Cc1cccc(c1)C#CC1CC1)Cc1cccc(c1)C#Cc1ccccc1
Show InChI InChI=1S/C31H30N2O/c1-24(2)32-31(34)33(23-30-13-7-11-28(21-30)19-17-26-14-15-26)22-29-12-6-10-27(20-29)18-16-25-8-4-3-5-9-25/h3-13,20-21,24,26H,14-15,22-23H2,1-2H3,(H,32,34)
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Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of mPGES1


Bioorg Med Chem Lett 21: 1488-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.006
BindingDB Entry DOI: 10.7270/Q2XS5VNP
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1 (SCD1)


(Rattus norvegicus (Rat))
BDBM50354682
PNG
(CHEMBL1834455)
Show SMILES Fc1ccc(Br)c(OC2CCN(CC2)c2ncnc3nc[nH]c23)c1
Show InChI InChI=1S/C16H15BrFN5O/c17-12-2-1-10(18)7-13(12)24-11-3-5-23(6-4-11)16-14-15(20-8-19-14)21-9-22-16/h1-2,7-9,11H,3-6H2,(H,19,20,21,22)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of rat SCD1 in rat liver microsome


Bioorg Med Chem Lett 21: 5692-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.037
BindingDB Entry DOI: 10.7270/Q2W959K1
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50302407
PNG
(2-(6-bromo-2-(2-chloro-6-fluorophenyl)-1H-phenanth...)
Show SMILES OC(c1ccc2c3[nH]c(nc3c3ccc(Br)cc3c2c1)-c1c(F)cccc1Cl)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C24H11BrClF7N2O/c25-11-5-7-13-15(9-11)14-8-10(22(36,23(28,29)30)24(31,32)33)4-6-12(14)19-20(13)35-21(34-19)18-16(26)2-1-3-17(18)27/h1-9,36H,(H,34,35)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 5837-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.085
BindingDB Entry DOI: 10.7270/Q2MG7PKK
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50227631
PNG
(2-(6-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)iso...)
Show SMILES Clc1ccc2c3[nH]c(nc3c3ccccc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C23H11ClN4/c24-15-8-9-18-19(10-15)16-6-1-2-7-17(16)21-22(18)28-23(27-21)20-13(11-25)4-3-5-14(20)12-26/h1-10H,(H,27,28)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 5837-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.085
BindingDB Entry DOI: 10.7270/Q2MG7PKK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50302414
PNG
(2-(6-chloro-9-(3-cyanopropoxy)-1H-phenanthro[9,10-...)
Show SMILES Clc1ccc2c3nc([nH]c3c3ccc(OCCCC#N)cc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C27H16ClN5O/c28-18-6-8-20-22(12-18)23-13-19(34-11-2-1-10-29)7-9-21(23)26-25(20)32-27(33-26)24-16(14-30)4-3-5-17(24)15-31/h3-9,12-13H,1-2,11H2,(H,32,33)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 5837-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.085
BindingDB Entry DOI: 10.7270/Q2MG7PKK
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50302415
PNG
(2-(9-(2-(1H-pyrrol-1-yl)ethoxy)-6-chloro-1H-phenan...)
Show SMILES Clc1ccc2c3nc([nH]c3c3ccc(OCCn4cccc4)cc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C29H18ClN5O/c30-20-6-8-22-24(14-20)25-15-21(36-13-12-35-10-1-2-11-35)7-9-23(25)28-27(22)33-29(34-28)26-18(16-31)4-3-5-19(26)17-32/h1-11,14-15H,12-13H2,(H,33,34)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 5837-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.085
BindingDB Entry DOI: 10.7270/Q2MG7PKK
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50302418
PNG
(2-(6-chloro-9-(pyridin-3-ylethynyl)-1H-phenanthro[...)
Show SMILES Clc1ccc2c3nc([nH]c3c3ccc(cc3c2c1)C#Cc1cccnc1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C30H14ClN5/c31-22-9-11-24-26(14-22)25-13-18(6-7-19-3-2-12-34-17-19)8-10-23(25)28-29(24)36-30(35-28)27-20(15-32)4-1-5-21(27)16-33/h1-5,8-14,17H,(H,35,36)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 5837-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.085
BindingDB Entry DOI: 10.7270/Q2MG7PKK
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50302419
PNG
(2-(6-chloro-9-(pyridin-4-ylethynyl)-1H-phenanthro[...)
Show SMILES Clc1ccc2c3nc([nH]c3c3ccc(cc3c2c1)C#Cc1ccncc1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C30H14ClN5/c31-22-7-9-24-26(15-22)25-14-19(5-4-18-10-12-34-13-11-18)6-8-23(25)28-29(24)36-30(35-28)27-20(16-32)2-1-3-21(27)17-33/h1-3,6-15H,(H,35,36)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 5837-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.085
BindingDB Entry DOI: 10.7270/Q2MG7PKK
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50271108
PNG
(2-(6-chloro-9-(3-hydroxy-3-methylbut-1-ynyl)-1H-ph...)
Show SMILES CC(C)(O)C#Cc1ccc2c3[nH]c(nc3c3ccc(Cl)cc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C28H17ClN4O/c1-28(2,34)11-10-16-6-8-20-22(12-16)23-13-19(29)7-9-21(23)26-25(20)32-27(33-26)24-17(14-30)4-3-5-18(24)15-31/h3-9,12-13,34H,1-2H3,(H,32,33)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 5837-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.085
BindingDB Entry DOI: 10.7270/Q2MG7PKK
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50302420
PNG
(2-(6-chloro-9-((1-hydroxycyclopentyl)ethynyl)-1H-p...)
Show SMILES OC1(CCCC1)C#Cc1ccc2c3[nH]c(nc3c3ccc(Cl)cc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C30H19ClN4O/c31-21-7-9-23-25(15-21)24-14-18(10-13-30(36)11-1-2-12-30)6-8-22(24)27-28(23)35-29(34-27)26-19(16-32)4-3-5-20(26)17-33/h3-9,14-15,36H,1-2,11-12H2,(H,34,35)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 5837-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.085
BindingDB Entry DOI: 10.7270/Q2MG7PKK
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50302424
PNG
(2-(6-ethyl-9-(3-hydroxy-3-methylbut-1-ynyl)-1H-phe...)
Show SMILES CCc1ccc2c3nc([nH]c3c3ccc(cc3c2c1)C#CC(C)(C)O)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C30H22N4O/c1-4-18-8-10-22-24(14-18)25-15-19(12-13-30(2,3)35)9-11-23(25)28-27(22)33-29(34-28)26-20(16-31)6-5-7-21(26)17-32/h5-11,14-15,35H,4H2,1-3H3,(H,33,34)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 5837-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.085
BindingDB Entry DOI: 10.7270/Q2MG7PKK
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50302425
PNG
(2-(6-(cyclopropylethynyl)-9-(3-hydroxy-3-methylbut...)
Show SMILES CC(C)(O)C#Cc1ccc2c3[nH]c(nc3c3ccc(cc3c2c1)C#CC1CC1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C33H22N4O/c1-33(2,38)15-14-22-11-13-26-28(17-22)27-16-21(9-8-20-6-7-20)10-12-25(27)30-31(26)37-32(36-30)29-23(18-34)4-3-5-24(29)19-35/h3-5,10-13,16-17,20,38H,6-7H2,1-2H3,(H,36,37)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 5837-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.085
BindingDB Entry DOI: 10.7270/Q2MG7PKK
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50270591
PNG
(2-(6-chloro-9-(3-hydroxy-3-methylbutyl)-1H-phenant...)
Show SMILES CC(C)(O)CCc1ccc2c3[nH]c(nc3c3ccc(Cl)cc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C28H21ClN4O/c1-28(2,34)11-10-16-6-8-20-22(12-16)23-13-19(29)7-9-21(23)26-25(20)32-27(33-26)24-17(14-30)4-3-5-18(24)15-31/h3-9,12-13,34H,10-11H2,1-2H3,(H,32,33)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 5837-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.085
BindingDB Entry DOI: 10.7270/Q2MG7PKK
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50302428
PNG
(2-(9-(2-hydroxy-2-methylpropyl)-6-(4,4,4-trifluoro...)
Show SMILES CC(C)(O)Cc1ccc2c3nc([nH]c3c3ccc(OCCCC(F)(F)F)cc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C31H25F3N4O2/c1-30(2,39)15-18-7-9-22-24(13-18)25-14-21(40-12-4-11-31(32,33)34)8-10-23(25)28-27(22)37-29(38-28)26-19(16-35)5-3-6-20(26)17-36/h3,5-10,13-14,39H,4,11-12,15H2,1-2H3,(H,37,38)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 5837-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.085
BindingDB Entry DOI: 10.7270/Q2MG7PKK
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50302421
PNG
(2-(6-(2-cyclopropylethoxy)-9-(2-hydroxy-2-methylpr...)
Show SMILES CC(C)(O)Cc1ccc2c3nc([nH]c3c3ccc(OCCC4CC4)cc3c2c1)-c1c(cc(F)cc1C#N)C#N
Show InChI InChI=1S/C32H27FN4O2/c1-32(2,38)15-19-5-7-24-26(11-19)27-14-23(39-10-9-18-3-4-18)6-8-25(27)30-29(24)36-31(37-30)28-20(16-34)12-22(33)13-21(28)17-35/h5-8,11-14,18,38H,3-4,9-10,15H2,1-2H3,(H,36,37)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 5837-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.085
BindingDB Entry DOI: 10.7270/Q2MG7PKK
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1 (SCD1)


(Rattus norvegicus (Rat))
BDBM50312702
PNG
((3-(2-(4-(2-(trifluoromethyl)phenoxy)piperidin-1-y...)
Show SMILES OCc1nc(no1)-c1cnc(s1)N1CCC(CC1)Oc1ccccc1C(F)(F)F
Show InChI InChI=1S/C18H17F3N4O3S/c19-18(20,21)12-3-1-2-4-13(12)27-11-5-7-25(8-6-11)17-22-9-14(29-17)16-23-15(10-26)28-24-16/h1-4,9,11,26H,5-8,10H2
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA ad...


Bioorg Med Chem Lett 20: 1593-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.083
BindingDB Entry DOI: 10.7270/Q2DJ5FR0
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50312702
PNG
((3-(2-(4-(2-(trifluoromethyl)phenoxy)piperidin-1-y...)
Show SMILES OCc1nc(no1)-c1cnc(s1)N1CCC(CC1)Oc1ccccc1C(F)(F)F
Show InChI InChI=1S/C18H17F3N4O3S/c19-18(20,21)12-3-1-2-4-13(12)27-11-5-7-25(8-6-11)17-22-9-14(29-17)16-23-15(10-26)28-24-16/h1-4,9,11,26H,5-8,10H2
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in human HepG2 cells assessed as [14C]stearic acid to [14C]oleic acid conversion pretreated 15 mins before [14C]stearic acid addit...


Bioorg Med Chem Lett 20: 1593-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.083
BindingDB Entry DOI: 10.7270/Q2DJ5FR0
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50337659
PNG
(1-(3-((4-chlorophenyl)ethynyl)benzyl)-3-isopropyl-...)
Show SMILES CC(C)NC(=O)N(Cc1cccc(c1)C#Cc1ccc(Cl)cc1)Cc1cccc(c1)C#Cc1cccnc1
Show InChI InChI=1S/C33H28ClN3O/c1-25(2)36-33(38)37(24-31-9-4-7-28(21-31)13-14-29-10-5-19-35-22-29)23-30-8-3-6-27(20-30)12-11-26-15-17-32(34)18-16-26/h3-10,15-22,25H,23-24H2,1-2H3,(H,36,38)
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Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of mPGES1


Bioorg Med Chem Lett 21: 1488-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.006
BindingDB Entry DOI: 10.7270/Q2XS5VNP
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50227631
PNG
(2-(6-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)iso...)
Show SMILES Clc1ccc2c3[nH]c(nc3c3ccccc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C23H11ClN4/c24-15-8-9-18-19(10-15)16-6-1-2-7-17(16)21-22(18)28-23(27-21)20-13(11-25)4-3-5-14(20)12-26/h1-10H,(H,27,28)
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Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of mPGES1


Bioorg Med Chem Lett 21: 1488-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.006
BindingDB Entry DOI: 10.7270/Q2XS5VNP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50337658
PNG
(1-(3-((4-chlorophenyl)ethynyl)benzyl)-3-isopropyl-...)
Show SMILES CC(C)NC(=O)N(Cc1cccc(c1)C#Cc1ccc(Cl)cc1)Cc1cccc(c1)C#Cc1ccccn1
Show InChI InChI=1S/C33H28ClN3O/c1-25(2)36-33(38)37(24-30-10-6-8-28(22-30)16-19-32-11-3-4-20-35-32)23-29-9-5-7-27(21-29)13-12-26-14-17-31(34)18-15-26/h3-11,14-15,17-18,20-22,25H,23-24H2,1-2H3,(H,36,38)
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Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of mPGES1


Bioorg Med Chem Lett 21: 1488-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.006
BindingDB Entry DOI: 10.7270/Q2XS5VNP
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1 (SCD1)


(Rattus norvegicus (Rat))
BDBM50354672
PNG
(CHEMBL1834453)
Show SMILES Nc1nc2cnc(nc2s1)N1CCC(CC1)Oc1cc(F)ccc1Br
Show InChI InChI=1S/C16H15BrFN5OS/c17-11-2-1-9(18)7-13(11)24-10-3-5-23(6-4-10)16-20-8-12-14(22-16)25-15(19)21-12/h1-2,7-8,10H,3-6H2,(H2,19,21)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of rat SCD1 in rat liver microsome


Bioorg Med Chem Lett 21: 5692-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.037
BindingDB Entry DOI: 10.7270/Q2W959K1
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1 (SCD1)


(Rattus norvegicus (Rat))
BDBM50364041
PNG
(CHEMBL1950551)
Show SMILES OC(=O)Cn1nnc(n1)-c1cnc(OCCCOc2cc(OC(F)(F)F)ccc2Br)s1
Show InChI InChI=1S/C16H13BrF3N5O5S/c17-10-3-2-9(30-16(18,19)20)6-11(10)28-4-1-5-29-15-21-7-12(31-15)14-22-24-25(23-14)8-13(26)27/h2-3,6-7H,1,4-5,8H2,(H,26,27)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of rat liver microsome SCD1


Bioorg Med Chem Lett 22: 623-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.070
BindingDB Entry DOI: 10.7270/Q26M379R
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1 (SCD1)


(Rattus norvegicus (Rat))
BDBM50305768
PNG
(2-methyl-5-(6-(4-(2-(trifluoromethyl)phenoxy)piper...)
Show SMILES Cc1nnc(s1)-c1ccc(nn1)N1CCC(CC1)Oc1ccccc1C(F)(F)F
Show InChI InChI=1S/C19H18F3N5OS/c1-12-23-26-18(29-12)15-6-7-17(25-24-15)27-10-8-13(9-11-27)28-16-5-3-2-4-14(16)19(20,21)22/h2-7,13H,8-11H2,1H3
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of SCD-1 activity in Sprague-Dawley rat microsome assessed as reduction in [I-14C] stearoyl CoA desaturation by scintillation counting


J Med Chem 54: 5082-96 (2011)


Article DOI: 10.1021/jm200319u
BindingDB Entry DOI: 10.7270/Q2348MGP
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1 (SCD1)


(Rattus norvegicus (Rat))
BDBM50354677
PNG
(CHEMBL1834443)
Show SMILES OCc1nc2nc(sc2c(=O)[nH]1)N1CCC(CC1)Oc1ccccc1C(F)(F)F
Show InChI InChI=1S/C18H17F3N4O3S/c19-18(20,21)11-3-1-2-4-12(11)28-10-5-7-25(8-6-10)17-24-15-14(29-17)16(27)23-13(9-26)22-15/h1-4,10,26H,5-9H2,(H,22,23,27)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of rat SCD1 in rat liver microsome


Bioorg Med Chem Lett 21: 5692-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.037
BindingDB Entry DOI: 10.7270/Q2W959K1
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1 (SCD1)


(Rattus norvegicus (Rat))
BDBM50305768
PNG
(2-methyl-5-(6-(4-(2-(trifluoromethyl)phenoxy)piper...)
Show SMILES Cc1nnc(s1)-c1ccc(nn1)N1CCC(CC1)Oc1ccccc1C(F)(F)F
Show InChI InChI=1S/C19H18F3N5OS/c1-12-23-26-18(29-12)15-6-7-17(25-24-15)27-10-8-13(9-11-27)28-16-5-3-2-4-14(16)19(20,21)22/h2-7,13H,8-11H2,1H3
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of rat SCD by rat microsomal assay


Bioorg Med Chem Lett 21: 6505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.073
BindingDB Entry DOI: 10.7270/Q2VQ332W
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50302416
PNG
(2-(6-chloro-9-(4-(methylsulfonyl)phenyl)-1H-phenan...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1ccc2c3[nH]c(nc3c3ccc(Cl)cc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C30H17ClN4O2S/c1-38(36,37)22-9-5-17(6-10-22)18-7-11-23-25(13-18)26-14-21(31)8-12-24(26)29-28(23)34-30(35-29)27-19(15-32)3-2-4-20(27)16-33/h2-14H,1H3,(H,34,35)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 5837-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.085
BindingDB Entry DOI: 10.7270/Q2MG7PKK
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50302417
PNG
(2-(6-chloro-9-(3-methoxyprop-1-ynyl)-1H-phenanthro...)
Show SMILES COCC#Cc1ccc2c3[nH]c(nc3c3ccc(Cl)cc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C27H15ClN4O/c1-33-11-3-4-16-7-9-20-22(12-16)23-13-19(28)8-10-21(23)26-25(20)31-27(32-26)24-17(14-29)5-2-6-18(24)15-30/h2,5-10,12-13H,11H2,1H3,(H,31,32)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 5837-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.085
BindingDB Entry DOI: 10.7270/Q2MG7PKK
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50302426
PNG
(2-(6-chloro-9-(2-hydroxy-2-methylpropyl)-1H-phenan...)
Show SMILES CC(C)(O)Cc1ccc2c3[nH]c(nc3c3ccc(Cl)cc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C27H19ClN4O/c1-27(2,33)12-15-6-8-19-21(10-15)22-11-18(28)7-9-20(22)25-24(19)31-26(32-25)23-16(13-29)4-3-5-17(23)14-30/h3-11,33H,12H2,1-2H3,(H,31,32)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 5837-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.085
BindingDB Entry DOI: 10.7270/Q2MG7PKK
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50337657
PNG
(3-isopropyl-1-(3-(phenylethynyl)benzyl)-1-((5-(phe...)
Show SMILES CC(C)NC(=O)N(Cc1cccc(c1)C#Cc1ccccc1)Cc1cncc(c1)C#Cc1ccccc1
Show InChI InChI=1S/C33H29N3O/c1-26(2)35-33(37)36(24-31-15-9-14-29(20-31)18-16-27-10-5-3-6-11-27)25-32-21-30(22-34-23-32)19-17-28-12-7-4-8-13-28/h3-15,20-23,26H,24-25H2,1-2H3,(H,35,37)
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Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of mPGES1


Bioorg Med Chem Lett 21: 1488-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.006
BindingDB Entry DOI: 10.7270/Q2XS5VNP
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50337661
PNG
(1-(3-((4-chlorophenyl)ethynyl)benzyl)-3-isopropyl-...)
Show SMILES CC(C)NC(=O)N(Cc1cccc(c1)C#Cc1ccncc1)Cc1cccc(c1)C#Cc1ccc(Cl)cc1
Show InChI InChI=1S/C33H28ClN3O/c1-25(2)36-33(38)37(24-31-8-4-6-29(22-31)12-10-27-17-19-35-20-18-27)23-30-7-3-5-28(21-30)11-9-26-13-15-32(34)16-14-26/h3-8,13-22,25H,23-24H2,1-2H3,(H,36,38)
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Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of mPGES1


Bioorg Med Chem Lett 21: 1488-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.006
BindingDB Entry DOI: 10.7270/Q2XS5VNP
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50302399
PNG
(6-bromo-2-(2-chloro-6-fluorophenyl)-1H-phenanthro[...)
Show SMILES Fc1cccc(Cl)c1-c1nc2c([nH]1)c1ccc(Br)cc1c1ccccc21
Show InChI InChI=1S/C21H11BrClFN2/c22-11-8-9-14-15(10-11)12-4-1-2-5-13(12)19-20(14)26-21(25-19)18-16(23)6-3-7-17(18)24/h1-10H,(H,25,26)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 5837-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.085
BindingDB Entry DOI: 10.7270/Q2MG7PKK
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1 (SCD1)


(Rattus norvegicus (Rat))
BDBM50305768
PNG
(2-methyl-5-(6-(4-(2-(trifluoromethyl)phenoxy)piper...)
Show SMILES Cc1nnc(s1)-c1ccc(nn1)N1CCC(CC1)Oc1ccccc1C(F)(F)F
Show InChI InChI=1S/C19H18F3N5OS/c1-12-23-26-18(29-12)15-6-7-17(25-24-15)27-10-8-13(9-11-27)28-16-5-3-2-4-14(16)19(20,21)22/h2-7,13H,8-11H2,1H3
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in rat liver microsomes


Bioorg Med Chem Lett 20: 499-502 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.111
BindingDB Entry DOI: 10.7270/Q26H4HH3
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1 (SCD1)


(Rattus norvegicus (Rat))
BDBM50305767
PNG
((5-(6-(4-(2-(trifluoromethyl)phenoxy)piperidin-1-y...)
Show SMILES OCc1nnc(o1)-c1ccc(nn1)N1CCC(CC1)Oc1ccccc1C(F)(F)F
Show InChI InChI=1S/C19H18F3N5O3/c20-19(21,22)13-3-1-2-4-15(13)29-12-7-9-27(10-8-12)16-6-5-14(23-24-16)18-26-25-17(11-28)30-18/h1-6,12,28H,7-11H2
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in rat liver microsomes


Bioorg Med Chem Lett 20: 499-502 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.111
BindingDB Entry DOI: 10.7270/Q26H4HH3
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1 (SCD1)


(Rattus norvegicus (Rat))
BDBM50362592
PNG
(CHEMBL1938870)
Show SMILES OC(=O)Cn1nnc(n1)-c1cc(no1)N1CCC(CC1)Oc1cc(F)ccc1Br
Show InChI InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of SCD-1 activity in Sprague-Dawley rat microsome assessed as reduction in [I-14C] stearoyl CoA desaturation by scintillation counting


J Med Chem 54: 5082-96 (2011)


Article DOI: 10.1021/jm200319u
BindingDB Entry DOI: 10.7270/Q2348MGP
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50302403
PNG
(6,9-dibromo-2-(2-chloro-6-fluorophenyl)-1H-phenant...)
Show SMILES Fc1cccc(Cl)c1-c1nc2c([nH]1)c1ccc(Br)cc1c1cc(Br)ccc21
Show InChI InChI=1S/C21H10Br2ClFN2/c22-10-4-6-12-14(8-10)15-9-11(23)5-7-13(15)20-19(12)26-21(27-20)18-16(24)2-1-3-17(18)25/h1-9H,(H,26,27)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 5837-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.085
BindingDB Entry DOI: 10.7270/Q2MG7PKK
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50362592
PNG
(CHEMBL1938870)
Show SMILES OC(=O)Cn1nnc(n1)-c1cc(no1)N1CCC(CC1)Oc1cc(F)ccc1Br
Show InChI InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of mouse SCD-1


J Med Chem 54: 5082-96 (2011)


Article DOI: 10.1021/jm200319u
BindingDB Entry DOI: 10.7270/Q2348MGP
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1 (SCD1)


(Rattus norvegicus (Rat))
BDBM50354671
PNG
(CHEMBL1834452)
Show SMILES Fc1ccc(Br)c(OC2CCN(CC2)c2ncc3[nH]cnc3n2)c1
Show InChI InChI=1S/C16H15BrFN5O/c17-12-2-1-10(18)7-14(12)24-11-3-5-23(6-4-11)16-19-8-13-15(22-16)21-9-20-13/h1-2,7-9,11H,3-6H2,(H,19,20,21,22)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of rat SCD1 in rat liver microsome


Bioorg Med Chem Lett 21: 5692-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.037
BindingDB Entry DOI: 10.7270/Q2W959K1
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50362592
PNG
(CHEMBL1938870)
Show SMILES OC(=O)Cn1nnc(n1)-c1cc(no1)N1CCC(CC1)Oc1cc(F)ccc1Br
Show InChI InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of mouse SCD-1


Bioorg Med Chem Lett 22: 980-4 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.002
BindingDB Entry DOI: 10.7270/Q2833SHH
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50302427
PNG
(2-(6-(cyclopropylmethoxy)-9-(2-hydroxy-2-methylpro...)
Show SMILES CC(C)(O)Cc1ccc2c3nc([nH]c3c3ccc(OCC4CC4)cc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C31H26N4O2/c1-31(2,36)14-19-8-10-23-25(12-19)26-13-22(37-17-18-6-7-18)9-11-24(26)29-28(23)34-30(35-29)27-20(15-32)4-3-5-21(27)16-33/h3-5,8-13,18,36H,6-7,14,17H2,1-2H3,(H,34,35)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 5837-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.085
BindingDB Entry DOI: 10.7270/Q2MG7PKK
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50302430
PNG
(2-(9-(2-hydroxy-2-methylpropyl)-6-isobutoxy-1H-phe...)
Show SMILES CC(C)COc1ccc2c3[nH]c(nc3c3ccc(CC(C)(C)O)cc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C31H28N4O2/c1-18(2)17-37-22-9-11-24-26(13-22)25-12-19(14-31(3,4)36)8-10-23(25)28-29(24)35-30(34-28)27-20(15-32)6-5-7-21(27)16-33/h5-13,18,36H,14,17H2,1-4H3,(H,34,35)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 5837-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.085
BindingDB Entry DOI: 10.7270/Q2MG7PKK
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1 (SCD1)


(Rattus norvegicus (Rat))
BDBM50312684
PNG
(2-(4-(2-(trifluoromethyl)phenoxy)piperidin-1-yl)th...)
Show SMILES NC(=O)c1cnc(s1)N1CCC(CC1)Oc1ccccc1C(F)(F)F
Show InChI InChI=1S/C16H16F3N3O2S/c17-16(18,19)11-3-1-2-4-12(11)24-10-5-7-22(8-6-10)15-21-9-13(25-15)14(20)23/h1-4,9-10H,5-8H2,(H2,20,23)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA ad...


Bioorg Med Chem Lett 20: 1593-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.083
BindingDB Entry DOI: 10.7270/Q2DJ5FR0
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1 (SCD1)


(Rattus norvegicus (Rat))
BDBM50312688
PNG
(5-(4-(2-(trifluoromethyl)phenoxy)piperidin-1-yl)-1...)
Show SMILES NC(=O)c1nnc(s1)N1CCC(CC1)Oc1ccccc1C(F)(F)F
Show InChI InChI=1S/C15H15F3N4O2S/c16-15(17,18)10-3-1-2-4-11(10)24-9-5-7-22(8-6-9)14-21-20-13(25-14)12(19)23/h1-4,9H,5-8H2,(H2,19,23)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to [3H]oleoyl-CoA conversion pretreated 1 hr before [3H]stearoyl-CoA ad...


Bioorg Med Chem Lett 20: 1593-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.083
BindingDB Entry DOI: 10.7270/Q2DJ5FR0
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50337660
PNG
(3-isopropyl-1-(3-(pyridin-3-ylethynyl)benzyl)-1-(3...)
Show SMILES CC(C)NC(=O)N(Cc1cccc(c1)C#Cc1ccc(cc1)C(F)(F)F)Cc1cccc(c1)C#Cc1cccnc1
Show InChI InChI=1S/C34H28F3N3O/c1-25(2)39-33(41)40(24-31-9-4-7-28(21-31)13-14-29-10-5-19-38-22-29)23-30-8-3-6-27(20-30)12-11-26-15-17-32(18-16-26)34(35,36)37/h3-10,15-22,25H,23-24H2,1-2H3,(H,39,41)
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Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of mPGES1


Bioorg Med Chem Lett 21: 1488-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.006
BindingDB Entry DOI: 10.7270/Q2XS5VNP
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50337656
PNG
(1-((5-(cyclopentylethynyl)pyridin-3-yl)methyl)-3-i...)
Show SMILES CC(C)NC(=O)N(Cc1cccc(c1)C#Cc1ccccc1)Cc1cncc(c1)C#CC1CCCC1
Show InChI InChI=1S/C32H33N3O/c1-25(2)34-32(36)35(24-31-20-29(21-33-22-31)18-16-27-11-6-7-12-27)23-30-14-8-13-28(19-30)17-15-26-9-4-3-5-10-26/h3-5,8-10,13-14,19-22,25,27H,6-7,11-12,23-24H2,1-2H3,(H,34,36)
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Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of mPGES1


Bioorg Med Chem Lett 21: 1488-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.006
BindingDB Entry DOI: 10.7270/Q2XS5VNP
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50337653
PNG
(1-(biphenyl-3-ylmethyl)-3-isopropyl-1-(3-(phenylet...)
Show SMILES CC(C)NC(=O)N(Cc1cccc(c1)C#Cc1ccccc1)Cc1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C32H30N2O/c1-25(2)33-32(35)34(24-29-15-10-18-31(22-29)30-16-7-4-8-17-30)23-28-14-9-13-27(21-28)20-19-26-11-5-3-6-12-26/h3-18,21-22,25H,23-24H2,1-2H3,(H,33,35)
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Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of mPGES1


Bioorg Med Chem Lett 21: 1488-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.006
BindingDB Entry DOI: 10.7270/Q2XS5VNP
More data for this
Ligand-Target Pair
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