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Compile Data Set for Download or QSAR

Found 177 hits with Last Name = 'noha' and Initial = 'sm'   
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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50250450
PNG
(CHEMBL4103328)
PDB

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0.0480n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL




J Med Chem 60: 9407-9412 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01363
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50250449
PNG
(CHEMBL4065490)
PDB

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0.240n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL




J Med Chem 60: 9407-9412 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01363
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50142700
PNG
(CHEMBL326684)
Show SMILES [H][C@@]12Cc3ccc(O)c4O[C@@]5(C)C(=O)CC[C@]1(OC)[C@@]5(CCN2C)c34 |r,TLB:23:22:16:2.3.24|
Show InChI InChI=1/C19H23NO4/c1-17-14(22)6-7-19(23-3)13-10-11-4-5-12(21)16(24-17)15(11)18(17,19)8-9-20(13)2/h4-5,13,21H,6-10H2,1-3H3/t13-,17+,18+,19-/s2
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0.25n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL




J Med Chem 60: 9407-9412 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01363
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50326662
PNG
(10-hydroxy-17-methoxy-4-methyl-(13R,17S)-12-oxa-4-...)
Show SMILES CO[C@]12CCC(=O)[C@@H]3Oc4c5c(C[C@H]1N(C)CC[C@@]235)ccc4O |r|
Show InChI InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-11(20)15(14)23-16(17)12(21)5-6-18(17,22-2)13(19)9-10/h3-4,13,16,20H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1
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0.320n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL




J Med Chem 60: 9407-9412 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01363
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50250451
PNG
(CHEMBL4088589)
PDB

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0.340n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL




J Med Chem 60: 9407-9412 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01363
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50250448
PNG
(CHEMBL607351)
PDB

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0.450n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL




J Med Chem 60: 9407-9412 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01363
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50250450
PNG
(CHEMBL4103328)
PDB

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0.850n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL




J Med Chem 60: 9407-9412 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01363
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50250450
PNG
(CHEMBL4103328)
PDB

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0.890n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL




J Med Chem 60: 9407-9412 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01363
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50250448
PNG
(CHEMBL607351)
PDB

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1.10n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL




J Med Chem 60: 9407-9412 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01363
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50250448
PNG
(CHEMBL607351)
PDB

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1.30n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL




J Med Chem 60: 9407-9412 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01363
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50250452
PNG
(CHEMBL4074110)
PDB

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1.70n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL




J Med Chem 60: 9407-9412 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01363
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50001707
PNG
(10,17-dihydroxy-4-methyl-(13R,17S)-12-oxa-4-azapen...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CCC4=O)ccc5O |TLB:14:12:8.9.10:1.3.2,THB:13:12:8.9.10:1.3.2|
Show InChI InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1
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1.80n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL




J Med Chem 60: 9407-9412 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01363
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50250449
PNG
(CHEMBL4065490)
PDB

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4n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL




J Med Chem 60: 9407-9412 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01363
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50250451
PNG
(CHEMBL4088589)
PDB

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7.90n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL




J Med Chem 60: 9407-9412 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01363
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50250449
PNG
(CHEMBL4065490)
PDB

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8.60n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL




J Med Chem 60: 9407-9412 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01363
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50326662
PNG
(10-hydroxy-17-methoxy-4-methyl-(13R,17S)-12-oxa-4-...)
Show SMILES CO[C@]12CCC(=O)[C@@H]3Oc4c5c(C[C@H]1N(C)CC[C@@]235)ccc4O |r|
Show InChI InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-11(20)15(14)23-16(17)12(21)5-6-18(17,22-2)13(19)9-10/h3-4,13,16,20H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1
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8.80n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL




J Med Chem 60: 9407-9412 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01363
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50326662
PNG
(10-hydroxy-17-methoxy-4-methyl-(13R,17S)-12-oxa-4-...)
Show SMILES CO[C@]12CCC(=O)[C@@H]3Oc4c5c(C[C@H]1N(C)CC[C@@]235)ccc4O |r|
Show InChI InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-11(20)15(14)23-16(17)12(21)5-6-18(17,22-2)13(19)9-10/h3-4,13,16,20H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1
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10n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL




J Med Chem 60: 9407-9412 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01363
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50250451
PNG
(CHEMBL4088589)
PDB

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13n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL




J Med Chem 60: 9407-9412 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01363
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50142700
PNG
(CHEMBL326684)
Show SMILES [H][C@@]12Cc3ccc(O)c4O[C@@]5(C)C(=O)CC[C@]1(OC)[C@@]5(CCN2C)c34 |r,TLB:23:22:16:2.3.24|
Show InChI InChI=1/C19H23NO4/c1-17-14(22)6-7-19(23-3)13-10-11-4-5-12(21)16(24-17)15(11)18(17,19)8-9-20(13)2/h4-5,13,21H,6-10H2,1-3H3/t13-,17+,18+,19-/s2
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15n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL




J Med Chem 60: 9407-9412 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01363
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50142700
PNG
(CHEMBL326684)
Show SMILES [H][C@@]12Cc3ccc(O)c4O[C@@]5(C)C(=O)CC[C@]1(OC)[C@@]5(CCN2C)c34 |r,TLB:23:22:16:2.3.24|
Show InChI InChI=1/C19H23NO4/c1-17-14(22)6-7-19(23-3)13-10-11-4-5-12(21)16(24-17)15(11)18(17,19)8-9-20(13)2/h4-5,13,21H,6-10H2,1-3H3/t13-,17+,18+,19-/s2
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20n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL




J Med Chem 60: 9407-9412 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01363
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50250452
PNG
(CHEMBL4074110)
PDB

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22n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL




J Med Chem 60: 9407-9412 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01363
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50001707
PNG
(10,17-dihydroxy-4-methyl-(13R,17S)-12-oxa-4-azapen...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CCC4=O)ccc5O |TLB:14:12:8.9.10:1.3.2,THB:13:12:8.9.10:1.3.2|
Show InChI InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1
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25n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL




J Med Chem 60: 9407-9412 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01363
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50001707
PNG
(10,17-dihydroxy-4-methyl-(13R,17S)-12-oxa-4-azapen...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CCC4=O)ccc5O |TLB:14:12:8.9.10:1.3.2,THB:13:12:8.9.10:1.3.2|
Show InChI InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1
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70n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL




J Med Chem 60: 9407-9412 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01363
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50250452
PNG
(CHEMBL4074110)
PDB

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201n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL




J Med Chem 60: 9407-9412 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01363
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



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using...


Bioorg Med Chem 23: 4839-45 (2015)


BindingDB Entry DOI: 10.7270/Q2M90BF8
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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n/an/a 0.700n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay


J Med Chem 54: 3163-74 (2011)


Article DOI: 10.1021/jm101309g
BindingDB Entry DOI: 10.7270/Q2MS3T3J
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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n/an/a 1n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using...


Bioorg Med Chem 23: 4839-45 (2015)


BindingDB Entry DOI: 10.7270/Q2M90BF8
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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n/an/a 1n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using...


Bioorg Med Chem 23: 4839-45 (2015)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50109832
PNG
(CHEMBL1289402)
Show SMILES Fc1cccc(Cl)c1-c1nc(c(Br)[nH]1)-c1ccc(nc1)C#Cc1ccccc1
Show InChI InChI=1S/C22H12BrClFN3/c23-21-20(27-22(28-21)19-17(24)7-4-8-18(19)25)15-10-12-16(26-13-15)11-9-14-5-2-1-3-6-14/h1-8,10,12-13H,(H,27,28)
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n/an/a 1n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using...


Bioorg Med Chem 23: 4839-45 (2015)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50109831
PNG
(CHEMBL3604189)
Show SMILES CC(C)NC(=O)N(Cc1cccc(c1)C#Cc1ccccc1)Cc1cccc(c1)C#Cc1cccnc1
Show InChI InChI=1S/C33H29N3O/c1-26(2)35-33(37)36(24-31-13-6-11-28(21-31)17-16-27-9-4-3-5-10-27)25-32-14-7-12-29(22-32)18-19-30-15-8-20-34-23-30/h3-15,20-23,26H,24-25H2,1-2H3,(H,35,37)
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n/an/a 1n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using...


Bioorg Med Chem 23: 4839-45 (2015)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50168766
PNG
(3-(1-(4-chlorobenzyl)-5-(2-fluoro-2'-methylbipheny...)
Show SMILES Cc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c2ccc(cc12)-c1ccc(c(F)c1)-c1ccccc1C
Show InChI InChI=1S/C34H31ClFNO2/c1-21-7-5-6-8-27(21)28-15-11-25(18-30(28)36)24-12-16-31-29(17-24)22(2)32(19-34(3,4)33(38)39)37(31)20-23-9-13-26(35)14-10-23/h5-18H,19-20H2,1-4H3,(H,38,39)
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n/an/a 3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay


J Med Chem 54: 3163-74 (2011)


Article DOI: 10.1021/jm101309g
BindingDB Entry DOI: 10.7270/Q2MS3T3J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50109830
PNG
(CHEMBL1289055)
Show SMILES Fc1cccc(Cl)c1-c1nc(c[nH]1)-c1ccc(nc1)C#Cc1cccc(Cl)c1
Show InChI InChI=1S/C22H12Cl2FN3/c23-16-4-1-3-14(11-16)7-9-17-10-8-15(12-26-17)20-13-27-22(28-20)21-18(24)5-2-6-19(21)25/h1-6,8,10-13H,(H,27,28)
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n/an/a 4n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using...


Bioorg Med Chem 23: 4839-45 (2015)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50168776
PNG
(3-(5-(2'-chloro-2-fluorobiphenyl-4-yl)-1-(4-chloro...)
Show SMILES Cc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c2ccc(cc12)-c1ccc(c(F)c1)-c1ccccc1Cl
Show InChI InChI=1S/C33H28Cl2FNO2/c1-20-27-16-22(23-10-14-26(29(36)17-23)25-6-4-5-7-28(25)35)11-15-30(27)37(19-21-8-12-24(34)13-9-21)31(20)18-33(2,3)32(38)39/h4-17H,18-19H2,1-3H3,(H,38,39)
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n/an/a 4n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay


J Med Chem 54: 3163-74 (2011)


Article DOI: 10.1021/jm101309g
BindingDB Entry DOI: 10.7270/Q2MS3T3J
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50168761
PNG
(3-(1-(4-chlorobenzyl)-5-(2-fluorobiphenyl-4-yl)-3-...)
Show SMILES Cc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c2ccc(cc12)-c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C33H29ClFNO2/c1-21-28-17-24(25-11-15-27(29(35)18-25)23-7-5-4-6-8-23)12-16-30(28)36(20-22-9-13-26(34)14-10-22)31(21)19-33(2,3)32(37)38/h4-18H,19-20H2,1-3H3,(H,37,38)
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n/an/a 7n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay


J Med Chem 54: 3163-74 (2011)


Article DOI: 10.1021/jm101309g
BindingDB Entry DOI: 10.7270/Q2MS3T3J
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50168768
PNG
(3-(5-(biphenyl-4-yl)-1-(4-chlorobenzyl)-3-methyl-1...)
Show SMILES Cc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c2ccc(cc12)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C33H30ClNO2/c1-22-29-19-27(26-13-11-25(12-14-26)24-7-5-4-6-8-24)15-18-30(29)35(21-23-9-16-28(34)17-10-23)31(22)20-33(2,3)32(36)37/h4-19H,20-21H2,1-3H3,(H,36,37)
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n/an/a 16n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay


J Med Chem 54: 3163-74 (2011)


Article DOI: 10.1021/jm101309g
BindingDB Entry DOI: 10.7270/Q2MS3T3J
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50360830
PNG
(CHEMBL1934808)
Show SMILES COc1nc2cc(Br)ccc2c2nc([nH]c12)-c1ccccc1Cl
Show InChI InChI=1S/C17H11BrClN3O/c1-23-17-15-14(11-7-6-9(18)8-13(11)20-17)21-16(22-15)10-4-2-3-5-12(10)19/h2-8H,1H3,(H,21,22)
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n/an/a 60n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using...


Bioorg Med Chem 23: 4839-45 (2015)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50109829
PNG
(CHEMBL3604190)
Show SMILES CCn1c2ccccc2c2cc(NC(=O)c3ccccc3C(F)(F)F)ccc12
Show InChI InChI=1S/C22H17F3N2O/c1-2-27-19-10-6-4-7-15(19)17-13-14(11-12-20(17)27)26-21(28)16-8-3-5-9-18(16)22(23,24)25/h3-13H,2H2,1H3,(H,26,28)
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n/an/a 60n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using...


Bioorg Med Chem 23: 4839-45 (2015)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50343535
PNG
(3-(1-(4-chlorobenzyl)-3-(benzylthio)-5-(2-(4-chlor...)
Show SMILES CC(C)(Cc1c(SCc2ccccc2)c2cc(ccc2n1Cc1ccc(Cl)cc1)C#Cc1ccc(Cl)cc1F)C(O)=O
Show InChI InChI=1S/C35H28Cl2FNO2S/c1-35(2,34(40)41)20-32-33(42-22-25-6-4-3-5-7-25)29-18-23(8-12-26-13-16-28(37)19-30(26)38)11-17-31(29)39(32)21-24-9-14-27(36)15-10-24/h3-7,9-11,13-19H,20-22H2,1-2H3,(H,40,41)
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n/an/a 60n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay


J Med Chem 54: 3163-74 (2011)


Article DOI: 10.1021/jm101309g
BindingDB Entry DOI: 10.7270/Q2MS3T3J
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50343537
PNG
(5-(4-tert-butylbenzyl)-1-(4-isopropoxyphenyl)-1H-i...)
Show SMILES CC(C)Oc1ccc(cc1)-n1c(cc2cc(Cc3ccc(cc3)C(C)(C)C)ccc12)C(O)=O
Show InChI InChI=1S/C29H31NO3/c1-19(2)33-25-13-11-24(12-14-25)30-26-15-8-21(17-22(26)18-27(30)28(31)32)16-20-6-9-23(10-7-20)29(3,4)5/h6-15,17-19H,16H2,1-5H3,(H,31,32)
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n/an/a 60n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay


J Med Chem 54: 3163-74 (2011)


Article DOI: 10.1021/jm101309g
BindingDB Entry DOI: 10.7270/Q2MS3T3J
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50343539
PNG
(5-(4-tert-butylbenzyl)-3-(4-isopropoxyphenyl)-1-(4...)
Show SMILES CC(C)Nc1ccc(cc1)-n1c(C(O)=O)c(-c2ccc(OC(C)C)cc2)c2cc(Cc3ccc(cc3)C(C)(C)C)ccc12
Show InChI InChI=1S/C38H42N2O3/c1-24(2)39-30-15-17-31(18-16-30)40-34-21-10-27(22-26-8-13-29(14-9-26)38(5,6)7)23-33(34)35(36(40)37(41)42)28-11-19-32(20-12-28)43-25(3)4/h8-21,23-25,39H,22H2,1-7H3,(H,41,42)
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n/an/a 70n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay


J Med Chem 54: 3163-74 (2011)


Article DOI: 10.1021/jm101309g
BindingDB Entry DOI: 10.7270/Q2MS3T3J
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM22334
PNG
(BW A4C | BW4C | BWA4C | BWA4C, 10 | CHEMBL314360 |...)
Show SMILES CC(=O)N(O)C\C=C\c1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C17H17NO3/c1-14(19)18(20)12-6-8-15-7-5-11-17(13-15)21-16-9-3-2-4-10-16/h2-11,13,20H,12H2,1H3/b8-6+
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n/an/a 110n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of 5-LO in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production after 10 mins by RP-HPLC assay


J Med Chem 54: 3163-74 (2011)


Article DOI: 10.1021/jm101309g
BindingDB Entry DOI: 10.7270/Q2MS3T3J
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50386747
PNG
(CHEMBL2049148)
Show SMILES CCCc1nc2ccc(NC(=O)c3ccccc3Cl)cc2c(=O)n1Cc1ccc(cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C31H25Cl2N3O2/c1-2-5-29-35-28-17-16-24(34-30(37)25-6-3-4-7-27(25)33)18-26(28)31(38)36(29)19-20-8-10-21(11-9-20)22-12-14-23(32)15-13-22/h3-4,6-18H,2,5,19H2,1H3,(H,34,37)
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n/an/a 180n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using...


Bioorg Med Chem 23: 4839-45 (2015)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50393040
PNG
(CHEMBL2152710)
Show SMILES CC(C)(C)C(=O)NCc1ccc(Br)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C16H19BrN4O2/c1-16(2,3)14(23)20-9-10-4-5-12(17)11(8-10)13(22)21-15-18-6-7-19-15/h4-8H,9H2,1-3H3,(H,20,23)(H2,18,19,21,22)
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n/an/a 180n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using...


Bioorg Med Chem 23: 4839-45 (2015)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50386743
PNG
(CHEMBL2046483)
Show SMILES CCCc1nc2ccc(NC(=O)c3ccccc3Cl)cc2c(=O)n1Cc1ccccc1Cl
Show InChI InChI=1S/C25H21Cl2N3O2/c1-2-7-23-29-22-13-12-17(28-24(31)18-9-4-6-11-21(18)27)14-19(22)25(32)30(23)15-16-8-3-5-10-20(16)26/h3-6,8-14H,2,7,15H2,1H3,(H,28,31)
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n/an/a 180n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using...


Bioorg Med Chem 23: 4839-45 (2015)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM31127
PNG
(5-hydroxy-1H-benzo[g]indole-3-carboxylate, 11f)
Show SMILES CCOC(=O)c1c(Cc2cccc(Br)c2)[nH]c2c1cc(O)c1ccccc21
Show InChI InChI=1S/C22H18BrNO3/c1-2-27-22(26)20-17-12-19(25)15-8-3-4-9-16(15)21(17)24-18(20)11-13-6-5-7-14(23)10-13/h3-10,12,24-25H,2,11H2,1H3
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n/an/a 200n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using...


Bioorg Med Chem 23: 4839-45 (2015)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50168771
PNG
(3-[1-(4-Chloro-benzyl)-3-(3,3-dimethyl-butyryl)-5-...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(C(=O)CC(C)(C)C)c2c1
Show InChI InChI=1S/C29H36ClNO3/c1-18(2)20-10-13-23-22(14-20)26(25(32)16-28(3,4)5)24(15-29(6,7)27(33)34)31(23)17-19-8-11-21(30)12-9-19/h8-14,18H,15-17H2,1-7H3,(H,33,34)
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PubMed
n/an/a 260n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay


J Med Chem 54: 3163-74 (2011)


Article DOI: 10.1021/jm101309g
BindingDB Entry DOI: 10.7270/Q2MS3T3J
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM22334
PNG
(BW A4C | BW4C | BWA4C | BWA4C, 10 | CHEMBL314360 |...)
Show SMILES CC(=O)N(O)C\C=C\c1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C17H17NO3/c1-14(19)18(20)12-6-8-15-7-5-11-17(13-15)21-16-9-3-2-4-10-16/h2-11,13,20H,12H2,1H3/b8-6+
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Article
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n/an/a 360n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LO in cell-free system assessed as inhibition of LTB4 production after 10 mins by RP-HPLC assay


J Med Chem 54: 3163-74 (2011)


Article DOI: 10.1021/jm101309g
BindingDB Entry DOI: 10.7270/Q2MS3T3J
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50270594
PNG
(4-(3-chlorobenzyl)-2,6-bis(4-(trifluoromethoxy)phe...)
Show SMILES OC(=O)c1c(-c2ccc(OC(F)(F)F)cc2)c2sc(cc2n1Cc1cccc(Cl)c1)-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C28H16ClF6NO4S/c29-18-3-1-2-15(12-18)14-36-21-13-22(16-4-8-19(9-5-16)39-27(30,31)32)41-25(21)23(24(36)26(37)38)17-6-10-20(11-7-17)40-28(33,34)35/h1-13H,14H2,(H,37,38)
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UniChem
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n/an/a 390n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay


J Med Chem 54: 3163-74 (2011)


Article DOI: 10.1021/jm101309g
BindingDB Entry DOI: 10.7270/Q2MS3T3J
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50360816
PNG
(CHEMBL1934794)
Show SMILES Cc1ccccc1-c1nc2c(cnc3cc(Br)ccc23)[nH]1
Show InChI InChI=1S/C17H12BrN3/c1-10-4-2-3-5-12(10)17-20-15-9-19-14-8-11(18)6-7-13(14)16(15)21-17/h2-9H,1H3,(H,20,21)
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n/an/a 395n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using...


Bioorg Med Chem 23: 4839-45 (2015)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50109833
PNG
(ARZANOL | Arzanol)
Show SMILES [#6]-[#6]-c1oc(=O)c(-[#6]-c2c(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c(-[#6](-[#6])=O)c2-[#8])c(-[#8])c1-[#6]
Show InChI InChI=1S/C22H26O7/c1-6-16-11(4)18(24)15(22(28)29-16)9-14-19(25)13(8-7-10(2)3)20(26)17(12(5)23)21(14)27/h7,24-27H,6,8-9H2,1-5H3
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n/an/a 400n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using...


Bioorg Med Chem 23: 4839-45 (2015)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
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