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Compile Data Set for Download or QSAR

Found 152 hits with Last Name = 'pace' 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
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50036738
PNG
((R)-4-(4-Chloro-phenyl)-1-[4-(4-fluoro-phenyl)-4-h...)
Show SMILES O[C@H](CCCN1CCC(O)(CC1)c1ccc(Cl)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2/t20-/m1/s1
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2n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor guinea pig brain membranes incubated for 150 mins by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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2.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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2.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor guinea pig brain membranes incubated for 150 mins by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50036734
PNG
((S)-4-(4-Chloro-phenyl)-1-[4-(4-fluoro-phenyl)-4-h...)
Show SMILES O[C@@H](CCCN1CCC(O)(CC1)c1ccc(Cl)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2/t20-/m0/s1
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3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor guinea pig brain membranes incubated for 150 mins by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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8.80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-7-OH-DPAT from dopamine D3 receptor in rat olfactory tubercle by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50009307
PNG
(DITOLYLGUANIDINE | Di-o-tolylguanidine)
Show SMILES Cc1ccccc1NC(=N)Nc1ccccc1C
Show InChI InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)
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70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor guinea pig brain membranes incubated for 150 mins by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50036734
PNG
((S)-4-(4-Chloro-phenyl)-1-[4-(4-fluoro-phenyl)-4-h...)
Show SMILES O[C@@H](CCCN1CCC(O)(CC1)c1ccc(Cl)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2/t20-/m0/s1
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71n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50059789
PNG
(CHEMBL3393789)
Show SMILES OC1(CCN(CCC[C@@H](OC(=O)CCCc2ccccc2)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C31H35ClFNO3/c32-27-15-13-26(14-16-27)31(36)19-22-34(23-20-31)21-5-9-29(25-11-17-28(33)18-12-25)37-30(35)10-4-8-24-6-2-1-3-7-24/h1-3,6-7,11-18,29,36H,4-5,8-10,19-23H2/t29-/s2
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88n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor guinea pig brain membranes incubated for 150 mins by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50059787
PNG
(CHEMBL3393790)
Show SMILES OC1(CCN(CCC[C@H](OC(=O)CCCc2ccccc2)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C31H35ClFNO3/c32-27-15-13-26(14-16-27)31(36)19-22-34(23-20-31)21-5-9-29(25-11-17-28(33)18-12-25)37-30(35)10-4-8-24-6-2-1-3-7-24/h1-3,6-7,11-18,29,36H,4-5,8-10,19-23H2/t29-/s2
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230n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor guinea pig brain membranes incubated for 150 mins by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50036738
PNG
((R)-4-(4-Chloro-phenyl)-1-[4-(4-fluoro-phenyl)-4-h...)
Show SMILES O[C@H](CCCN1CCC(O)(CC1)c1ccc(Cl)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2/t20-/m1/s1
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256n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50036734
PNG
((S)-4-(4-Chloro-phenyl)-1-[4-(4-fluoro-phenyl)-4-h...)
Show SMILES O[C@@H](CCCN1CCC(O)(CC1)c1ccc(Cl)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2/t20-/m0/s1
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353n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-7-OH-DPAT from dopamine D3 receptor in rat olfactory tubercle by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50036738
PNG
((R)-4-(4-Chloro-phenyl)-1-[4-(4-fluoro-phenyl)-4-h...)
Show SMILES O[C@H](CCCN1CCC(O)(CC1)c1ccc(Cl)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2/t20-/m1/s1
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1.28E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-7-OH-DPAT from dopamine D3 receptor in rat olfactory tubercle by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50059787
PNG
(CHEMBL3393790)
Show SMILES OC1(CCN(CCC[C@H](OC(=O)CCCc2ccccc2)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C31H35ClFNO3/c32-27-15-13-26(14-16-27)31(36)19-22-34(23-20-31)21-5-9-29(25-11-17-28(33)18-12-25)37-30(35)10-4-8-24-6-2-1-3-7-24/h1-3,6-7,11-18,29,36H,4-5,8-10,19-23H2/t29-/s2
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>5.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50059789
PNG
(CHEMBL3393789)
Show SMILES OC1(CCN(CCC[C@@H](OC(=O)CCCc2ccccc2)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C31H35ClFNO3/c32-27-15-13-26(14-16-27)31(36)19-22-34(23-20-31)21-5-9-29(25-11-17-28(33)18-12-25)37-30(35)10-4-8-24-6-2-1-3-7-24/h1-3,6-7,11-18,29,36H,4-5,8-10,19-23H2/t29-/s2
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Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-7-OH-DPAT from dopamine D3 receptor in rat olfactory tubercle by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50059787
PNG
(CHEMBL3393790)
Show SMILES OC1(CCN(CCC[C@H](OC(=O)CCCc2ccccc2)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C31H35ClFNO3/c32-27-15-13-26(14-16-27)31(36)19-22-34(23-20-31)21-5-9-29(25-11-17-28(33)18-12-25)37-30(35)10-4-8-24-6-2-1-3-7-24/h1-3,6-7,11-18,29,36H,4-5,8-10,19-23H2/t29-/s2
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>5.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-7-OH-DPAT from dopamine D3 receptor in rat olfactory tubercle by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50059789
PNG
(CHEMBL3393789)
Show SMILES OC1(CCN(CCC[C@@H](OC(=O)CCCc2ccccc2)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C31H35ClFNO3/c32-27-15-13-26(14-16-27)31(36)19-22-34(23-20-31)21-5-9-29(25-11-17-28(33)18-12-25)37-30(35)10-4-8-24-6-2-1-3-7-24/h1-3,6-7,11-18,29,36H,4-5,8-10,19-23H2/t29-/s2
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>5.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50142932
PNG
(CHEMBL3759842)
Show SMILES Cc1c(CCOCCCF)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccc(F)cc1
Show InChI InChI=1S/C23H25F2NO3S/c1-17-19(12-15-29-14-3-13-24)16-23(26(17)21-8-6-20(25)7-9-21)18-4-10-22(11-5-18)30(2,27)28/h4-11,16H,3,12-15H2,1-2H3
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n/an/a 7n/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of COX-2 in mouse J774 cells assessed as reduction in LPS-induced PGE2 level incubated for 24 hrs by radio immunoassay


Eur J Med Chem 109: 99-106 (2016)


BindingDB Entry DOI: 10.7270/Q2Q2423H
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50142935
PNG
(CHEMBL3759195)
Show SMILES Cc1c(CCOCCF)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccc(F)cc1
Show InChI InChI=1S/C22H23F2NO3S/c1-16-18(11-13-28-14-12-23)15-22(25(16)20-7-5-19(24)6-8-20)17-3-9-21(10-4-17)29(2,26)27/h3-10,15H,11-14H2,1-2H3
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n/an/a 13n/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of COX-2 in mouse J774 cells assessed as reduction in LPS-induced PGE2 level incubated for 24 hrs by radio immunoassay


Eur J Med Chem 109: 99-106 (2016)


BindingDB Entry DOI: 10.7270/Q2Q2423H
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50142937
PNG
(CHEMBL3759726)
Show SMILES CCCOCCc1cc(-c2ccc(cc2)S(C)(=O)=O)n(c1C)-c1cccc(F)c1
Show InChI InChI=1S/C23H26FNO3S/c1-4-13-28-14-12-19-15-23(18-8-10-22(11-9-18)29(3,26)27)25(17(19)2)21-7-5-6-20(24)16-21/h5-11,15-16H,4,12-14H2,1-3H3
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n/an/a 13n/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of COX-2 in mouse J774 cells assessed as reduction in LPS-induced PGE2 level incubated for 24 hrs by radio immunoassay


Eur J Med Chem 109: 99-106 (2016)


BindingDB Entry DOI: 10.7270/Q2Q2423H
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50163748
PNG
((E)-3,5-Bis[beta-(4-Hydroxy-3-methoxyphenyl)-ethen...)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3ccc(O)c(OC)c3)[nH]n2)ccc1O
Show InChI InChI=1S/C21H20N2O4/c1-26-20-11-14(5-9-18(20)24)3-7-16-13-17(23-22-16)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,24-25H,1-2H3,(H,22,23)/b7-3+,8-4+
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n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of 5-LO-mediated LTB4 formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition meas...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50020584
PNG
(CHEMBL2413471)
Show SMILES COc1cc(\C=C\c2cc([nH]n2)-c2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C19H18N2O4/c1-24-18-9-12(4-7-16(18)22)3-6-14-11-15(21-20-14)13-5-8-17(23)19(10-13)25-2/h3-11,22-23H,1-2H3,(H,20,21)/b6-3+
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n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of 5-LO-mediated LTB4 formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition meas...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50020589
PNG
(CHEMBL3290441)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3cc(CC=C(C)C)c(O)c(OC)c3)[nH]n2)cc(CC=C(C)C)c1O |(11.47,-47.18,;10.14,-46.41,;10.14,-44.87,;11.48,-44.1,;11.47,-42.55,;12.8,-41.78,;14.14,-42.54,;15.47,-41.77,;16.81,-42.53,;18.14,-41.76,;19.48,-42.52,;20.81,-41.75,;22.14,-42.51,;23.46,-41.73,;24.8,-42.49,;26.13,-41.71,;27.47,-42.47,;28.8,-41.69,;30.13,-42.45,;28.78,-40.15,;24.81,-44.04,;26.15,-44.8,;23.48,-44.81,;23.48,-46.35,;22.15,-47.13,;22.14,-44.05,;18.13,-40.22,;15.47,-40.23,;10.14,-41.79,;8.81,-42.56,;7.48,-41.79,;6.14,-42.56,;4.81,-41.79,;3.47,-42.56,;4.81,-40.25,;8.81,-44.1,;7.47,-44.9,)|
Show InChI InChI=1S/C31H36N2O4/c1-20(2)7-11-24-15-22(17-28(36-5)30(24)34)9-13-26-19-27(33-32-26)14-10-23-16-25(12-8-21(3)4)31(35)29(18-23)37-6/h7-10,13-19,34-35H,11-12H2,1-6H3,(H,32,33)/b13-9+,14-10+
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n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of 5-LO-mediated LTB4 formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition meas...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
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 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of 5-LO-mediated LTB4 formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition meas...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50163748
PNG
((E)-3,5-Bis[beta-(4-Hydroxy-3-methoxyphenyl)-ethen...)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3ccc(O)c(OC)c3)[nH]n2)ccc1O
Show InChI InChI=1S/C21H20N2O4/c1-26-20-11-14(5-9-18(20)24)3-7-16-13-17(23-22-16)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,24-25H,1-2H3,(H,22,23)/b7-3+,8-4+
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n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of 5-LO-mediated 5-HETE formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition me...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50020584
PNG
(CHEMBL2413471)
Show SMILES COc1cc(\C=C\c2cc([nH]n2)-c2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C19H18N2O4/c1-24-18-9-12(4-7-16(18)22)3-6-14-11-15(21-20-14)13-5-8-17(23)19(10-13)25-2/h3-11,22-23H,1-2H3,(H,20,21)/b6-3+
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n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of 5-LO-mediated 5-HETE formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition me...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50020589
PNG
(CHEMBL3290441)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3cc(CC=C(C)C)c(O)c(OC)c3)[nH]n2)cc(CC=C(C)C)c1O |(11.47,-47.18,;10.14,-46.41,;10.14,-44.87,;11.48,-44.1,;11.47,-42.55,;12.8,-41.78,;14.14,-42.54,;15.47,-41.77,;16.81,-42.53,;18.14,-41.76,;19.48,-42.52,;20.81,-41.75,;22.14,-42.51,;23.46,-41.73,;24.8,-42.49,;26.13,-41.71,;27.47,-42.47,;28.8,-41.69,;30.13,-42.45,;28.78,-40.15,;24.81,-44.04,;26.15,-44.8,;23.48,-44.81,;23.48,-46.35,;22.15,-47.13,;22.14,-44.05,;18.13,-40.22,;15.47,-40.23,;10.14,-41.79,;8.81,-42.56,;7.48,-41.79,;6.14,-42.56,;4.81,-41.79,;3.47,-42.56,;4.81,-40.25,;8.81,-44.1,;7.47,-44.9,)|
Show InChI InChI=1S/C31H36N2O4/c1-20(2)7-11-24-15-22(17-28(36-5)30(24)34)9-13-26-19-27(33-32-26)14-10-23-16-25(12-8-21(3)4)31(35)29(18-23)37-6/h7-10,13-19,34-35H,11-12H2,1-6H3,(H,32,33)/b13-9+,14-10+
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n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of 5-LO-mediated 5-HETE formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition me...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
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 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of 5-LO-mediated 5-HETE formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition me...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50163748
PNG
((E)-3,5-Bis[beta-(4-Hydroxy-3-methoxyphenyl)-ethen...)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3ccc(O)c(OC)c3)[nH]n2)ccc1O
Show InChI InChI=1S/C21H20N2O4/c1-26-20-11-14(5-9-18(20)24)3-7-16-13-17(23-22-16)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,24-25H,1-2H3,(H,22,23)/b7-3+,8-4+
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n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of 5-LO-mediated 5,12-DiHETE formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate additi...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50020584
PNG
(CHEMBL2413471)
Show SMILES COc1cc(\C=C\c2cc([nH]n2)-c2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C19H18N2O4/c1-24-18-9-12(4-7-16(18)22)3-6-14-11-15(21-20-14)13-5-8-17(23)19(10-13)25-2/h3-11,22-23H,1-2H3,(H,20,21)/b6-3+
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n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of 5-LO-mediated 5,12-DiHETE formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate additi...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50020589
PNG
(CHEMBL3290441)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3cc(CC=C(C)C)c(O)c(OC)c3)[nH]n2)cc(CC=C(C)C)c1O |(11.47,-47.18,;10.14,-46.41,;10.14,-44.87,;11.48,-44.1,;11.47,-42.55,;12.8,-41.78,;14.14,-42.54,;15.47,-41.77,;16.81,-42.53,;18.14,-41.76,;19.48,-42.52,;20.81,-41.75,;22.14,-42.51,;23.46,-41.73,;24.8,-42.49,;26.13,-41.71,;27.47,-42.47,;28.8,-41.69,;30.13,-42.45,;28.78,-40.15,;24.81,-44.04,;26.15,-44.8,;23.48,-44.81,;23.48,-46.35,;22.15,-47.13,;22.14,-44.05,;18.13,-40.22,;15.47,-40.23,;10.14,-41.79,;8.81,-42.56,;7.48,-41.79,;6.14,-42.56,;4.81,-41.79,;3.47,-42.56,;4.81,-40.25,;8.81,-44.1,;7.47,-44.9,)|
Show InChI InChI=1S/C31H36N2O4/c1-20(2)7-11-24-15-22(17-28(36-5)30(24)34)9-13-26-19-27(33-32-26)14-10-23-16-25(12-8-21(3)4)31(35)29(18-23)37-6/h7-10,13-19,34-35H,11-12H2,1-6H3,(H,32,33)/b13-9+,14-10+
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n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of 5-LO-mediated 5,12-DiHETE formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate additi...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
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 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of 5-LO-mediated 5,12-DiHETE formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate additi...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50020589
PNG
(CHEMBL3290441)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3cc(CC=C(C)C)c(O)c(OC)c3)[nH]n2)cc(CC=C(C)C)c1O |(11.47,-47.18,;10.14,-46.41,;10.14,-44.87,;11.48,-44.1,;11.47,-42.55,;12.8,-41.78,;14.14,-42.54,;15.47,-41.77,;16.81,-42.53,;18.14,-41.76,;19.48,-42.52,;20.81,-41.75,;22.14,-42.51,;23.46,-41.73,;24.8,-42.49,;26.13,-41.71,;27.47,-42.47,;28.8,-41.69,;30.13,-42.45,;28.78,-40.15,;24.81,-44.04,;26.15,-44.8,;23.48,-44.81,;23.48,-46.35,;22.15,-47.13,;22.14,-44.05,;18.13,-40.22,;15.47,-40.23,;10.14,-41.79,;8.81,-42.56,;7.48,-41.79,;6.14,-42.56,;4.81,-41.79,;3.47,-42.56,;4.81,-40.25,;8.81,-44.1,;7.47,-44.9,)|
Show InChI InChI=1S/C31H36N2O4/c1-20(2)7-11-24-15-22(17-28(36-5)30(24)34)9-13-26-19-27(33-32-26)14-10-23-16-25(12-8-21(3)4)31(35)29(18-23)37-6/h7-10,13-19,34-35H,11-12H2,1-6H3,(H,32,33)/b13-9+,14-10+
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n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of mPGES1-mediated PGE2 formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition me...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50020589
PNG
(CHEMBL3290441)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3cc(CC=C(C)C)c(O)c(OC)c3)[nH]n2)cc(CC=C(C)C)c1O |(11.47,-47.18,;10.14,-46.41,;10.14,-44.87,;11.48,-44.1,;11.47,-42.55,;12.8,-41.78,;14.14,-42.54,;15.47,-41.77,;16.81,-42.53,;18.14,-41.76,;19.48,-42.52,;20.81,-41.75,;22.14,-42.51,;23.46,-41.73,;24.8,-42.49,;26.13,-41.71,;27.47,-42.47,;28.8,-41.69,;30.13,-42.45,;28.78,-40.15,;24.81,-44.04,;26.15,-44.8,;23.48,-44.81,;23.48,-46.35,;22.15,-47.13,;22.14,-44.05,;18.13,-40.22,;15.47,-40.23,;10.14,-41.79,;8.81,-42.56,;7.48,-41.79,;6.14,-42.56,;4.81,-41.79,;3.47,-42.56,;4.81,-40.25,;8.81,-44.1,;7.47,-44.9,)|
Show InChI InChI=1S/C31H36N2O4/c1-20(2)7-11-24-15-22(17-28(36-5)30(24)34)9-13-26-19-27(33-32-26)14-10-23-16-25(12-8-21(3)4)31(35)29(18-23)37-6/h7-10,13-19,34-35H,11-12H2,1-6H3,(H,32,33)/b13-9+,14-10+
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n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of COX1-mediated PGF2alpha formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50020589
PNG
(CHEMBL3290441)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3cc(CC=C(C)C)c(O)c(OC)c3)[nH]n2)cc(CC=C(C)C)c1O |(11.47,-47.18,;10.14,-46.41,;10.14,-44.87,;11.48,-44.1,;11.47,-42.55,;12.8,-41.78,;14.14,-42.54,;15.47,-41.77,;16.81,-42.53,;18.14,-41.76,;19.48,-42.52,;20.81,-41.75,;22.14,-42.51,;23.46,-41.73,;24.8,-42.49,;26.13,-41.71,;27.47,-42.47,;28.8,-41.69,;30.13,-42.45,;28.78,-40.15,;24.81,-44.04,;26.15,-44.8,;23.48,-44.81,;23.48,-46.35,;22.15,-47.13,;22.14,-44.05,;18.13,-40.22,;15.47,-40.23,;10.14,-41.79,;8.81,-42.56,;7.48,-41.79,;6.14,-42.56,;4.81,-41.79,;3.47,-42.56,;4.81,-40.25,;8.81,-44.1,;7.47,-44.9,)|
Show InChI InChI=1S/C31H36N2O4/c1-20(2)7-11-24-15-22(17-28(36-5)30(24)34)9-13-26-19-27(33-32-26)14-10-23-16-25(12-8-21(3)4)31(35)29(18-23)37-6/h7-10,13-19,34-35H,11-12H2,1-6H3,(H,32,33)/b13-9+,14-10+
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n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of COX1-mediated PGD2 formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition meas...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50020589
PNG
(CHEMBL3290441)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3cc(CC=C(C)C)c(O)c(OC)c3)[nH]n2)cc(CC=C(C)C)c1O |(11.47,-47.18,;10.14,-46.41,;10.14,-44.87,;11.48,-44.1,;11.47,-42.55,;12.8,-41.78,;14.14,-42.54,;15.47,-41.77,;16.81,-42.53,;18.14,-41.76,;19.48,-42.52,;20.81,-41.75,;22.14,-42.51,;23.46,-41.73,;24.8,-42.49,;26.13,-41.71,;27.47,-42.47,;28.8,-41.69,;30.13,-42.45,;28.78,-40.15,;24.81,-44.04,;26.15,-44.8,;23.48,-44.81,;23.48,-46.35,;22.15,-47.13,;22.14,-44.05,;18.13,-40.22,;15.47,-40.23,;10.14,-41.79,;8.81,-42.56,;7.48,-41.79,;6.14,-42.56,;4.81,-41.79,;3.47,-42.56,;4.81,-40.25,;8.81,-44.1,;7.47,-44.9,)|
Show InChI InChI=1S/C31H36N2O4/c1-20(2)7-11-24-15-22(17-28(36-5)30(24)34)9-13-26-19-27(33-32-26)14-10-23-16-25(12-8-21(3)4)31(35)29(18-23)37-6/h7-10,13-19,34-35H,11-12H2,1-6H3,(H,32,33)/b13-9+,14-10+
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n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of COX2-mediated PGF2alpha formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50020589
PNG
(CHEMBL3290441)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3cc(CC=C(C)C)c(O)c(OC)c3)[nH]n2)cc(CC=C(C)C)c1O |(11.47,-47.18,;10.14,-46.41,;10.14,-44.87,;11.48,-44.1,;11.47,-42.55,;12.8,-41.78,;14.14,-42.54,;15.47,-41.77,;16.81,-42.53,;18.14,-41.76,;19.48,-42.52,;20.81,-41.75,;22.14,-42.51,;23.46,-41.73,;24.8,-42.49,;26.13,-41.71,;27.47,-42.47,;28.8,-41.69,;30.13,-42.45,;28.78,-40.15,;24.81,-44.04,;26.15,-44.8,;23.48,-44.81,;23.48,-46.35,;22.15,-47.13,;22.14,-44.05,;18.13,-40.22,;15.47,-40.23,;10.14,-41.79,;8.81,-42.56,;7.48,-41.79,;6.14,-42.56,;4.81,-41.79,;3.47,-42.56,;4.81,-40.25,;8.81,-44.1,;7.47,-44.9,)|
Show InChI InChI=1S/C31H36N2O4/c1-20(2)7-11-24-15-22(17-28(36-5)30(24)34)9-13-26-19-27(33-32-26)14-10-23-16-25(12-8-21(3)4)31(35)29(18-23)37-6/h7-10,13-19,34-35H,11-12H2,1-6H3,(H,32,33)/b13-9+,14-10+
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n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of COX2-mediated PGD2 formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition meas...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50020589
PNG
(CHEMBL3290441)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3cc(CC=C(C)C)c(O)c(OC)c3)[nH]n2)cc(CC=C(C)C)c1O |(11.47,-47.18,;10.14,-46.41,;10.14,-44.87,;11.48,-44.1,;11.47,-42.55,;12.8,-41.78,;14.14,-42.54,;15.47,-41.77,;16.81,-42.53,;18.14,-41.76,;19.48,-42.52,;20.81,-41.75,;22.14,-42.51,;23.46,-41.73,;24.8,-42.49,;26.13,-41.71,;27.47,-42.47,;28.8,-41.69,;30.13,-42.45,;28.78,-40.15,;24.81,-44.04,;26.15,-44.8,;23.48,-44.81,;23.48,-46.35,;22.15,-47.13,;22.14,-44.05,;18.13,-40.22,;15.47,-40.23,;10.14,-41.79,;8.81,-42.56,;7.48,-41.79,;6.14,-42.56,;4.81,-41.79,;3.47,-42.56,;4.81,-40.25,;8.81,-44.1,;7.47,-44.9,)|
Show InChI InChI=1S/C31H36N2O4/c1-20(2)7-11-24-15-22(17-28(36-5)30(24)34)9-13-26-19-27(33-32-26)14-10-23-16-25(12-8-21(3)4)31(35)29(18-23)37-6/h7-10,13-19,34-35H,11-12H2,1-6H3,(H,32,33)/b13-9+,14-10+
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n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of 15-LO-mediated 15-HETE formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition ...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50430948
PNG
(CHEMBL2337402)
Show SMILES Cc1c(CCOCCO[N+]([O-])=O)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccc(F)cc1
Show InChI InChI=1S/C22H23FN2O6S/c1-16-18(11-12-30-13-14-31-25(26)27)15-22(24(16)20-7-5-19(23)6-8-20)17-3-9-21(10-4-17)32(2,28)29/h3-10,15H,11-14H2,1-2H3
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n/an/a 14n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli lipopolysaccharide-induced COX2 activity in mouse J774 cells assessed as decrease in PGE2 levels after 24 hrs by RIA


J Med Chem 56: 3191-206 (2013)


Article DOI: 10.1021/jm301370e
BindingDB Entry DOI: 10.7270/Q2JS9RSB
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50430957
PNG
(CHEMBL2337404)
Show SMILES Cc1c(CCOCCCO[N+]([O-])=O)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccccc1
Show InChI InChI=1S/C23H26N2O6S/c1-18-20(13-16-30-14-6-15-31-25(26)27)17-23(24(18)21-7-4-3-5-8-21)19-9-11-22(12-10-19)32(2,28)29/h3-5,7-12,17H,6,13-16H2,1-2H3
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n/an/a 15n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli lipopolysaccharide-induced COX2 activity in mouse J774 cells assessed as decrease in PGE2 levels after 24 hrs by RIA


J Med Chem 56: 3191-206 (2013)


Article DOI: 10.1021/jm301370e
BindingDB Entry DOI: 10.7270/Q2JS9RSB
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50430960
PNG
(CHEMBL2337400)
Show SMILES Cc1c(CCOCCO[N+]([O-])=O)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccccc1
Show InChI InChI=1S/C22H24N2O6S/c1-17-19(12-13-29-14-15-30-24(25)26)16-22(23(17)20-6-4-3-5-7-20)18-8-10-21(11-9-18)31(2,27)28/h3-11,16H,12-15H2,1-2H3
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n/an/a 17n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli lipopolysaccharide-induced COX2 activity in mouse J774 cells assessed as decrease in PGE2 levels after 24 hrs by RIA


J Med Chem 56: 3191-206 (2013)


Article DOI: 10.1021/jm301370e
BindingDB Entry DOI: 10.7270/Q2JS9RSB
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50142936
PNG
(CHEMBL3758384)
Show SMILES CCCOCCc1cc(-c2ccc(cc2)S(C)(=O)=O)n(c1C)-c1ccc(F)c(F)c1
Show InChI InChI=1S/C23H25F2NO3S/c1-4-12-29-13-11-18-14-23(17-5-8-20(9-6-17)30(3,27)28)26(16(18)2)19-7-10-21(24)22(25)15-19/h5-10,14-15H,4,11-13H2,1-3H3
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n/an/a 18n/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of COX-2 in mouse J774 cells assessed as reduction in LPS-induced PGE2 level incubated for 24 hrs by radio immunoassay


Eur J Med Chem 109: 99-106 (2016)


BindingDB Entry DOI: 10.7270/Q2Q2423H
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50142930
PNG
(CHEMBL3759435)
Show SMILES Cc1c(CCOCCCF)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccc(F)c(F)c1
Show InChI InChI=1S/C23H24F3NO3S/c1-16-18(10-13-30-12-3-11-24)14-23(17-4-7-20(8-5-17)31(2,28)29)27(16)19-6-9-21(25)22(26)15-19/h4-9,14-15H,3,10-13H2,1-2H3
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n/an/a 19n/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of COX-2 in mouse J774 cells assessed as reduction in LPS-induced PGE2 level incubated for 24 hrs by radio immunoassay


Eur J Med Chem 109: 99-106 (2016)


BindingDB Entry DOI: 10.7270/Q2Q2423H
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50020588
PNG
(CHEMBL270718)
Show SMILES Clc1ccccc1-c1nc2c([nH]1)c1ccccc1c1ccccc21
Show InChI InChI=1S/C21H13ClN2/c22-18-12-6-5-11-17(18)21-23-19-15-9-3-1-7-13(15)14-8-2-4-10-16(14)20(19)24-21/h1-12H,(H,23,24)
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n/an/a 20n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of mPGES1-mediated PGE2 production in microsomes of IL-1beta stimulated human A549 cells preincubated for 15 mins by RP-HPLC analysis


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
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 20n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LO expressed in Escherichia coli Bl21 (DE3) using arachidonic acid as substrate preincubated for 10 mins measured a...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50430956
PNG
(CHEMBL2337405)
Show SMILES Cc1c(CCOCCCO[N+]([O-])=O)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1cccc(F)c1
Show InChI InChI=1S/C23H25FN2O6S/c1-17-19(11-14-31-12-4-13-32-26(27)28)15-23(25(17)21-6-3-5-20(24)16-21)18-7-9-22(10-8-18)33(2,29)30/h3,5-10,15-16H,4,11-14H2,1-2H3
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n/an/a 23n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli lipopolysaccharide-induced COX2 activity in mouse J774 cells assessed as decrease in PGE2 levels after 24 hrs by RIA


J Med Chem 56: 3191-206 (2013)


Article DOI: 10.1021/jm301370e
BindingDB Entry DOI: 10.7270/Q2JS9RSB
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50430954
PNG
(CHEMBL2337407 | US9162979, 36-II)
Show SMILES Cc1c(CCOCCO)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccccc1
Show InChI InChI=1S/C22H25NO4S/c1-17-19(12-14-27-15-13-24)16-22(23(17)20-6-4-3-5-7-20)18-8-10-21(11-9-18)28(2,25)26/h3-11,16,24H,12-15H2,1-2H3
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Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli lipopolysaccharide-induced COX2 activity in mouse J774 cells assessed as decrease in PGE2 levels after 24 hrs by RIA


J Med Chem 56: 3191-206 (2013)


Article DOI: 10.1021/jm301370e
BindingDB Entry DOI: 10.7270/Q2JS9RSB
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50430959
PNG
(CHEMBL2337401)
Show SMILES Cc1c(CCOCCO[N+]([O-])=O)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1cccc(F)c1
Show InChI InChI=1S/C22H23FN2O6S/c1-16-18(10-11-30-12-13-31-25(26)27)14-22(24(16)20-5-3-4-19(23)15-20)17-6-8-21(9-7-17)32(2,28)29/h3-9,14-15H,10-13H2,1-2H3
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Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli lipopolysaccharide-induced COX2 activity in mouse J774 cells assessed as decrease in PGE2 levels after 24 hrs by RIA


J Med Chem 56: 3191-206 (2013)


Article DOI: 10.1021/jm301370e
BindingDB Entry DOI: 10.7270/Q2JS9RSB
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50142933
PNG
(CHEMBL3759275)
Show SMILES Cc1c(CCOCCF)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccc(F)c(F)c1
Show InChI InChI=1S/C22H22F3NO3S/c1-15-17(9-11-29-12-10-23)13-22(16-3-6-19(7-4-16)30(2,27)28)26(15)18-5-8-20(24)21(25)14-18/h3-8,13-14H,9-12H2,1-2H3
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n/an/a 29n/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of COX-2 in mouse J774 cells assessed as reduction in LPS-induced PGE2 level incubated for 24 hrs by radio immunoassay


Eur J Med Chem 109: 99-106 (2016)


BindingDB Entry DOI: 10.7270/Q2Q2423H
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50430953
PNG
(CHEMBL2337408 | US9162979, 38-II)
Show SMILES Cc1c(CCOCCO)cc(-c2ccc(cc2)S(C)(=O)=O)n1-c1cccc(F)c1
Show InChI InChI=1S/C22H24FNO4S/c1-16-18(10-12-28-13-11-25)14-22(24(16)20-5-3-4-19(23)15-20)17-6-8-21(9-7-17)29(2,26)27/h3-9,14-15,25H,10-13H2,1-2H3
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n/an/a 46n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli lipopolysaccharide-induced COX2 activity in mouse J774 cells assessed as decrease in PGE2 levels after 24 hrs by RIA


J Med Chem 56: 3191-206 (2013)


Article DOI: 10.1021/jm301370e
BindingDB Entry DOI: 10.7270/Q2JS9RSB
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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University Jena

Curated by ChEMBL


Assay Description
Inhibition of 5-LO in human neutrophils using arachidonic acid as substrate preincubated for 15 mins measured after 10 mins by HPLC analysis


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
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