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Compile Data Set for Download or QSAR

Found 263 hits of ic50 data for polymerid = 2173   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50385150
PNG
(CHEMBL2035650)
Show SMILES FC(F)(F)CN1CCC(CC1)NC(=O)c1ccc(nc1)-c1ccccc1
Show InChI InChI=1S/C19H20F3N3O/c20-19(21,22)13-25-10-8-16(9-11-25)24-18(26)15-6-7-17(23-12-15)14-4-2-1-3-5-14/h1-7,12,16H,8-11,13H2,(H,24,26)
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n/an/a 0.200n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of HPGDS


Bioorg Med Chem Lett 22: 3795-9 (2012)

More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50385142
PNG
(CHEMBL2035651)
Show SMILES O=C(NCCN1CCOCC1)c1ccc(cc1)-c1nccc2ccccc12
Show InChI InChI=1S/C22H23N3O2/c26-22(24-11-12-25-13-15-27-16-14-25)19-7-5-18(6-8-19)21-20-4-2-1-3-17(20)9-10-23-21/h1-10H,11-16H2,(H,24,26)
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n/an/a 2.34n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HPGDS using PGH2 as substrate assessed as production of PGD2 preincubated for 10 mins prior substrate addition measur...


Bioorg Med Chem Lett 22: 3795-9 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM179403
PNG
(US9126973, 8)
Show SMILES Fc1cccc(c1)-c1ncc([nH]1)-c1cnc(nc1)-c1ccccc1
Show InChI InChI=1S/C19H13FN4/c20-16-8-4-7-14(9-16)19-23-12-17(24-19)15-10-21-18(22-11-15)13-5-2-1-3-6-13/h1-12H,(H,23,24)
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US Patent
n/an/a 4n/an/an/an/a8.025



CAYMAN CHEMICAL COMPANY, INCORPORATED

US Patent


Assay Description
The assay is carried out by the following steps: 1. Inhibitor screening is performed in 100 mM Tris-HCl, pH 8.0 containing 1 mM GSH, 1 mM MgCl.sub.2,...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM179422
PNG
(US9126973, 19)
Show SMILES C(N1CCC(CC1)c1ncc([nH]1)-c1cnc(nc1)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H25N5/c1-3-7-19(8-4-1)18-30-13-11-21(12-14-30)25-28-17-23(29-25)22-15-26-24(27-16-22)20-9-5-2-6-10-20/h1-10,15-17,21H,11-14,18H2,(H,28,29)
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n/an/a 6n/an/an/an/a8.025



CAYMAN CHEMICAL COMPANY, INCORPORATED

US Patent


Assay Description
The assay is carried out by the following steps: 1. Inhibitor screening is performed in 100 mM Tris-HCl, pH 8.0 containing 1 mM GSH, 1 mM MgCl.sub.2,...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50385144
PNG
(CHEMBL2035653)
Show SMILES Cc1cc2ccccc2c(n1)-c1ccc(cc1)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C23H25N3O2/c1-17-16-20-4-2-3-5-21(20)22(25-17)18-6-8-19(9-7-18)23(27)24-10-11-26-12-14-28-15-13-26/h2-9,16H,10-15H2,1H3,(H,24,27)
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n/an/a 8.26n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HPGDS using PGH2 as substrate assessed as production of PGD2 preincubated for 10 mins prior substrate addition measur...


Bioorg Med Chem Lett 22: 3795-9 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM250507
PNG
(US9469627, 2)
Show SMILES C[C@H](NC(=O)c1cnc(nc1)-c1ccccn1)c1cccc(c1)-c1noc(n1)C(C)(C)O
Show InChI InChI=1/C23H22N6O3/c1-14(15-7-6-8-16(11-15)19-28-22(32-29-19)23(2,3)31)27-21(30)17-12-25-20(26-13-17)18-9-4-5-10-24-18/h4-14,31H,1-3H3,(H,27,30)/t14-/s2
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n/an/a 11n/an/an/an/a7.4n/a



Sanofi

US Patent


Assay Description
I. Assay Solutions a. Preparation of 0.1M K2HPO4/KH2PO4 buffer (pH 7.4) Prepare 0.1 M KH2PO4 from 1M KH2PO4 (Sigma, Cat# P-8709) ...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM179375
PNG
(US9126973, 1)
Show SMILES c1nc([nH]c1-c1cnc(nc1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C19H14N4/c1-3-7-14(8-4-1)18-20-11-16(12-21-18)17-13-22-19(23-17)15-9-5-2-6-10-15/h1-13H,(H,22,23)
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n/an/a 12n/an/an/an/a8.025



CAYMAN CHEMICAL COMPANY, INCORPORATED

US Patent


Assay Description
The assay is carried out by the following steps: 1. Inhibitor screening is performed in 100 mM Tris-HCl, pH 8.0 containing 1 mM GSH, 1 mM MgCl.sub.2,...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM250506
PNG
(US9469627, 1)
Show SMILES CC(C)(O)c1nc(no1)-c1cccc(CNC(=O)c2cnc(nc2)-c2ccccn2)c1
Show InChI InChI=1S/C22H20N6O3/c1-22(2,30)21-27-18(28-31-21)15-7-5-6-14(10-15)11-26-20(29)16-12-24-19(25-13-16)17-8-3-4-9-23-17/h3-10,12-13,30H,11H2,1-2H3,(H,26,29)
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n/an/a 12n/an/an/an/a7.4n/a



Sanofi

US Patent


Assay Description
I. Assay Solutions a. Preparation of 0.1M K2HPO4/KH2PO4 buffer (pH 7.4) Prepare 0.1 M KH2PO4 from 1M KH2PO4 (Sigma, Cat# P-8709) ...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM124922
PNG
(US8765750, 7)
Show SMILES CC1C=CC=C1C(=O)N1CCN(CC1)C(=O)NC1CCN(CC1)c1ccc(CCn2ccnn2)cc1
Show InChI InChI=1S/C27H35N7O2/c1-21-3-2-4-25(21)26(35)32-17-19-33(20-18-32)27(36)29-23-10-13-31(14-11-23)24-7-5-22(6-8-24)9-15-34-16-12-28-30-34/h2-8,12,16,21,23H,9-11,13-15,17-20H2,1H3,(H,29,36)
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n/an/a 15n/an/an/an/a8.0n/a



Taiho Pharmaceutical Co., Ltd.

US Patent


Assay Description
The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM179408
PNG
(US9126973, 10)
Show SMILES c1nc([nH]c1-c1cnc(nc1)-c1ccccc1)-c1cccnc1
Show InChI InChI=1S/C18H13N5/c1-2-5-13(6-3-1)17-20-10-15(11-21-17)16-12-22-18(23-16)14-7-4-8-19-9-14/h1-12H,(H,22,23)
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n/an/a 21n/an/an/an/a8.025



CAYMAN CHEMICAL COMPANY, INCORPORATED

US Patent


Assay Description
The assay is carried out by the following steps: 1. Inhibitor screening is performed in 100 mM Tris-HCl, pH 8.0 containing 1 mM GSH, 1 mM MgCl.sub.2,...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM21625
PNG
(2-phenyl-5-(1H-pyrazol-3-yl)-1,3-thiazole | 2-phen...)
Show SMILES c1cc(n[nH]1)-c1cnc(s1)-c1ccccc1
Show InChI InChI=1S/C12H9N3S/c1-2-4-9(5-3-1)12-13-8-11(16-12)10-6-7-14-15-10/h1-8H,(H,14,15)
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n/an/a 21n/an/an/an/a7.222



AstraZeneca



Assay Description
The PGDS glutathione-S-transferase (GST) activity was measured by using MonoChloroBimane (MCB) as a chromogenic substrate. The assay was run at 384-w...


J Med Chem 51: 2178-86 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM21625
PNG
(2-phenyl-5-(1H-pyrazol-3-yl)-1,3-thiazole | 2-phen...)
Show SMILES c1cc(n[nH]1)-c1cnc(s1)-c1ccccc1
Show InChI InChI=1S/C12H9N3S/c1-2-4-9(5-3-1)12-13-8-11(16-12)10-6-7-14-15-10/h1-8H,(H,14,15)
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n/an/a 23n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GST enzymatic activity using MCBL and glutathione incubated for 30 mins...


Bioorg Med Chem Lett 25: 2496-500 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM179418
PNG
(US9126973, 15)
Show SMILES C(=C/c1cccnc1)\c1ncc([nH]1)-c1cnc(nc1)-c1ccccc1
Show InChI InChI=1S/C20H15N5/c1-2-6-16(7-3-1)20-23-12-17(13-24-20)18-14-22-19(25-18)9-8-15-5-4-10-21-11-15/h1-14H,(H,22,25)/b9-8+
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n/an/a 23n/an/an/an/a8.025



CAYMAN CHEMICAL COMPANY, INCORPORATED

US Patent


Assay Description
The assay is carried out by the following steps: 1. Inhibitor screening is performed in 100 mM Tris-HCl, pH 8.0 containing 1 mM GSH, 1 mM MgCl.sub.2,...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50084155
PNG
(CHEMBL3425953)
Show SMILES O=C(CCc1cccnc1)Nc1cncc(c1)-c1cccc2[nH]ccc12
Show InChI InChI=1S/C21H18N4O/c26-21(7-6-15-3-2-9-22-12-15)25-17-11-16(13-23-14-17)18-4-1-5-20-19(18)8-10-24-20/h1-5,8-14,24H,6-7H2,(H,25,26)
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n/an/a 26n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GST enzymatic activity using MCBL and glutathione incubated for 30 mins...


Bioorg Med Chem Lett 25: 2496-500 (2015)

More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM250508
PNG
(US9469627, 3)
Show SMILES C[C@@H](NC(=O)c1cnc(nc1)-c1ccccn1)c1cccc(c1)-c1noc(n1)C(C)(C)O
Show InChI InChI=1/C23H22N6O3/c1-14(15-7-6-8-16(11-15)19-28-22(32-29-19)23(2,3)31)27-21(30)17-12-25-20(26-13-17)18-9-4-5-10-24-18/h4-14,31H,1-3H3,(H,27,30)/t14-/s2
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n/an/a 26n/an/an/an/a7.4n/a



Sanofi

US Patent


Assay Description
I. Assay Solutions a. Preparation of 0.1M K2HPO4/KH2PO4 buffer (pH 7.4) Prepare 0.1 M KH2PO4 from 1M KH2PO4 (Sigma, Cat# P-8709) ...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM124918
PNG
(US8765750, 3)
Show SMILES CC1C=CC=C1C(=O)N1CCN(CC1)C(=O)NC1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C30H42N6O4/c1-23-3-2-4-27(23)29(38)35-15-17-36(18-16-35)30(39)32-25-9-12-34(13-10-25)26-7-5-24(6-8-26)28(37)31-11-14-33-19-21-40-22-20-33/h2-8,23,25H,9-22H2,1H3,(H,31,37)(H,32,39)
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n/an/a 27n/an/an/an/a8.0n/a



Taiho Pharmaceutical Co., Ltd.

US Patent


Assay Description
The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM124925
PNG
(US8765750, 10)
Show SMILES CC1C=CC=C1C(=O)N1CCN(CC1)C(=O)NC1CCN(CC1)c1ccc(CCCn2ccnn2)cc1
Show InChI InChI=1S/C28H37N7O2/c1-22-4-2-6-26(22)27(36)33-18-20-34(21-19-33)28(37)30-24-11-15-32(16-12-24)25-9-7-23(8-10-25)5-3-14-35-17-13-29-31-35/h2,4,6-10,13,17,22,24H,3,5,11-12,14-16,18-21H2,1H3,(H,30,37)
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n/an/a 27n/an/an/an/a8.0n/a



Taiho Pharmaceutical Co., Ltd.

US Patent


Assay Description
The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM124919
PNG
(US8765750, 4)
Show SMILES CC1C=CC=C1C(=O)N1CCN(CC1)C(=O)NC1CCN(CC1)c1ccc(cc1)C(=O)N1CCOCC1
Show InChI InChI=1S/C28H37N5O4/c1-21-3-2-4-25(21)27(35)31-13-15-33(16-14-31)28(36)29-23-9-11-30(12-10-23)24-7-5-22(6-8-24)26(34)32-17-19-37-20-18-32/h2-8,21,23H,9-20H2,1H3,(H,29,36)
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n/an/a 31n/an/an/an/a8.0n/a



Taiho Pharmaceutical Co., Ltd.

US Patent


Assay Description
The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50084258
PNG
(CHEMBL3425959)
Show SMILES FC(F)(F)CN1CCC(CC1)NC(=O)c1ccc(Oc2ccccc2)nc1
Show InChI InChI=1S/C19H20F3N3O2/c20-19(21,22)13-25-10-8-15(9-11-25)24-18(26)14-6-7-17(23-12-14)27-16-4-2-1-3-5-16/h1-7,12,15H,8-11,13H2,(H,24,26)
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n/an/a 31n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GST enzymatic activity using MCBL and glutathione incubated for 30 mins...


Bioorg Med Chem Lett 25: 2496-500 (2015)

More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50084156
PNG
(CHEMBL3425954)
Show SMILES CCC(=O)Nc1cncc(c1)-c1cccc2[nH]ccc12
Show InChI InChI=1S/C16H15N3O/c1-2-16(20)19-12-8-11(9-17-10-12)13-4-3-5-15-14(13)6-7-18-15/h3-10,18H,2H2,1H3,(H,19,20)
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n/an/a 32n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GST enzymatic activity using MCBL and glutathione incubated for 30 mins...


Bioorg Med Chem Lett 25: 2496-500 (2015)

More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM136527
PNG
(US8865714, 14)
Show SMILES Cn1cccc1C(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)N1CCC(CC1)C(=O)N1CCCCC1
Show InChI InChI=1S/C28H38N6O3/c1-30-13-5-6-25(30)27(36)33-18-20-34(21-19-33)28(37)29-23-7-9-24(10-8-23)31-16-11-22(12-17-31)26(35)32-14-3-2-4-15-32/h5-10,13,22H,2-4,11-12,14-21H2,1H3,(H,29,37)
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n/an/a 32n/an/an/an/a8.025



Taiho Pharmaceutical Co., Ltd.

US Patent


Assay Description
The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50084157
PNG
(CHEMBL3425955)
Show SMILES O=C(Nc1cncc(c1)-c1cccc2[nH]ccc12)[C@@H]1CCC(=O)N1
Show InChI InChI=1/C18H16N4O2/c23-17-5-4-16(22-17)18(24)21-12-8-11(9-19-10-12)13-2-1-3-15-14(13)6-7-20-15/h1-3,6-10,16,20H,4-5H2,(H,21,24)(H,22,23)/t16-/s2
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n/an/a 35n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GST enzymatic activity using MCBL and glutathione incubated for 30 mins...


Bioorg Med Chem Lett 25: 2496-500 (2015)

More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM136525
PNG
(US8865714, 12)
Show SMILES Cn1cccc1C(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)N1CCC(CCCn2ccnn2)CC1
Show InChI InChI=1S/C27H36N8O2/c1-31-13-3-5-25(31)26(36)33-18-20-34(21-19-33)27(37)29-23-6-8-24(9-7-23)32-15-10-22(11-16-32)4-2-14-35-17-12-28-30-35/h3,5-9,12-13,17,22H,2,4,10-11,14-16,18-21H2,1H3,(H,29,37)
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n/an/a 37n/an/an/an/a8.025



Taiho Pharmaceutical Co., Ltd.

US Patent


Assay Description
The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM124926
PNG
(US8765750, 15)
Show SMILES CCC1C=CC=C1C(=O)N1CCN(CC1)C(=O)NC1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C31H44N6O4/c1-2-24-4-3-5-28(24)30(39)36-16-18-37(19-17-36)31(40)33-26-10-13-35(14-11-26)27-8-6-25(7-9-27)29(38)32-12-15-34-20-22-41-23-21-34/h3-9,24,26H,2,10-23H2,1H3,(H,32,38)(H,33,40)
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n/an/a 39n/an/an/an/a8.0n/a



Taiho Pharmaceutical Co., Ltd.

US Patent


Assay Description
The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM136523
PNG
(US8865714, 10)
Show SMILES Cn1cccc1C(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)N1CCC(CCn2cccn2)CC1
Show InChI InChI=1S/C27H35N7O2/c1-30-13-2-4-25(30)26(35)32-18-20-33(21-19-32)27(36)29-23-5-7-24(8-6-23)31-15-9-22(10-16-31)11-17-34-14-3-12-28-34/h2-8,12-14,22H,9-11,15-21H2,1H3,(H,29,36)
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n/an/a 40n/an/an/an/a8.025



Taiho Pharmaceutical Co., Ltd.

US Patent


Assay Description
The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM179409
PNG
(US9126973, 11)
Show SMILES Fc1cccc(c1)-c1ncc(cn1)-c1cnc([nH]1)-c1cccnc1
Show InChI InChI=1S/C18H12FN5/c19-15-5-1-3-12(7-15)17-21-9-14(10-22-17)16-11-23-18(24-16)13-4-2-6-20-8-13/h1-11H,(H,23,24)
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n/an/a 41n/an/an/an/a8.025



CAYMAN CHEMICAL COMPANY, INCORPORATED

US Patent


Assay Description
The assay is carried out by the following steps: 1. Inhibitor screening is performed in 100 mM Tris-HCl, pH 8.0 containing 1 mM GSH, 1 mM MgCl.sub.2,...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM124920
PNG
(US8765750, 5)
Show SMILES CC1C=CC=C1C(=O)N1CCN(CC1)C(=O)NC1CCN(CC1)c1ccc(cc1)C(=O)N1CCCCC1
Show InChI InChI=1S/C29H39N5O3/c1-22-6-5-7-26(22)28(36)33-18-20-34(21-19-33)29(37)30-24-12-16-31(17-13-24)25-10-8-23(9-11-25)27(35)32-14-3-2-4-15-32/h5-11,22,24H,2-4,12-21H2,1H3,(H,30,37)
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n/an/a 41n/an/an/an/a8.0n/a



Taiho Pharmaceutical Co., Ltd.

US Patent


Assay Description
The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM136519
PNG
(US8865714, 6)
Show SMILES Cn1cccc1C(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)N1CCC(CCN2CCOCC2)CC1
Show InChI InChI=1S/C28H40N6O3/c1-30-11-2-3-26(30)27(35)33-15-17-34(18-16-33)28(36)29-24-4-6-25(7-5-24)32-13-9-23(10-14-32)8-12-31-19-21-37-22-20-31/h2-7,11,23H,8-10,12-22H2,1H3,(H,29,36)
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n/an/a 43n/an/an/an/a8.025



Taiho Pharmaceutical Co., Ltd.

US Patent


Assay Description
The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50084255
PNG
(CHEMBL3425956)
Show SMILES O=C(Cn1cnnn1)Nc1cncc(c1)-c1cccc2[nH]ccc12
Show InChI InChI=1S/C16H13N7O/c24-16(9-23-10-19-21-22-23)20-12-6-11(7-17-8-12)13-2-1-3-15-14(13)4-5-18-15/h1-8,10,18H,9H2,(H,20,24)
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n/an/a 43n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GST enzymatic activity using MCBL and glutathione incubated for 30 mins...


Bioorg Med Chem Lett 25: 2496-500 (2015)

More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM136524
PNG
(US8865714, 11)
Show SMILES Cn1cccc1C(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)N1CCC(CCCn2cncn2)CC1
Show InChI InChI=1S/C27H36N8O2/c1-31-12-3-5-25(31)26(36)33-16-18-34(19-17-33)27(37)30-23-6-8-24(9-7-23)32-14-10-22(11-15-32)4-2-13-35-21-28-20-29-35/h3,5-9,12,20-22H,2,4,10-11,13-19H2,1H3,(H,30,37)
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n/an/a 46n/an/an/an/a8.025



Taiho Pharmaceutical Co., Ltd.

US Patent


Assay Description
The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM179401
PNG
(US9126973, 6)
Show SMILES Fc1cccc(c1)-c1ncc(cn1)-c1cnc([nH]1)-c1ccccc1
Show InChI InChI=1S/C19H13FN4/c20-16-8-4-7-14(9-16)18-21-10-15(11-22-18)17-12-23-19(24-17)13-5-2-1-3-6-13/h1-12H,(H,23,24)
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n/an/a 47n/an/an/an/a8.025



CAYMAN CHEMICAL COMPANY, INCORPORATED

US Patent


Assay Description
The assay is carried out by the following steps: 1. Inhibitor screening is performed in 100 mM Tris-HCl, pH 8.0 containing 1 mM GSH, 1 mM MgCl.sub.2,...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50084259
PNG
(CHEMBL3425960)
Show SMILES FC(F)(F)CN1CCC(CC1)NC(=O)c1ccc(nc1)N1CCCCC1
Show InChI InChI=1S/C18H25F3N4O/c19-18(20,21)13-24-10-6-15(7-11-24)23-17(26)14-4-5-16(22-12-14)25-8-2-1-3-9-25/h4-5,12,15H,1-3,6-11,13H2,(H,23,26)
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n/an/a 48n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GST enzymatic activity using MCBL and glutathione incubated for 30 mins...


Bioorg Med Chem Lett 25: 2496-500 (2015)

More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM124921
PNG
(US8765750, 6)
Show SMILES CC1C=CC=C1C(=O)N1CCN(CC1)C(=O)NC1CCN(CC1)c1ccc(cc1)C(=O)N1CCCC1
Show InChI InChI=1S/C28H37N5O3/c1-21-5-4-6-25(21)27(35)32-17-19-33(20-18-32)28(36)29-23-11-15-30(16-12-23)24-9-7-22(8-10-24)26(34)31-13-2-3-14-31/h4-10,21,23H,2-3,11-20H2,1H3,(H,29,36)
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n/an/a 52n/an/an/an/a8.0n/a



Taiho Pharmaceutical Co., Ltd.

US Patent


Assay Description
The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM179407
PNG
(US9126973, 9)
Show SMILES c1nc([nH]c1-c1cnc(nc1)-c1ccccc1)-c1ccccn1
Show InChI InChI=1S/C18H13N5/c1-2-6-13(7-3-1)17-20-10-14(11-21-17)16-12-22-18(23-16)15-8-4-5-9-19-15/h1-12H,(H,22,23)
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n/an/a 53n/an/an/an/a8.025



CAYMAN CHEMICAL COMPANY, INCORPORATED

US Patent


Assay Description
The assay is carried out by the following steps: 1. Inhibitor screening is performed in 100 mM Tris-HCl, pH 8.0 containing 1 mM GSH, 1 mM MgCl.sub.2,...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM136517
PNG
(US8865714, 4)
Show SMILES Cn1cccc1C(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)N1CCC(CN2CCOCC2)CC1
Show InChI InChI=1S/C27H38N6O3/c1-29-10-2-3-25(29)26(34)32-13-15-33(16-14-32)27(35)28-23-4-6-24(7-5-23)31-11-8-22(9-12-31)21-30-17-19-36-20-18-30/h2-7,10,22H,8-9,11-21H2,1H3,(H,28,35)
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n/an/a 54n/an/an/an/a8.025



Taiho Pharmaceutical Co., Ltd.

US Patent


Assay Description
The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM136514
PNG
(US8865714, 1)
Show SMILES Cn1cccc1C(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)N1CCC(O)CC1
Show InChI InChI=1S/C22H29N5O3/c1-24-10-2-3-20(24)21(29)26-13-15-27(16-14-26)22(30)23-17-4-6-18(7-5-17)25-11-8-19(28)9-12-25/h2-7,10,19,28H,8-9,11-16H2,1H3,(H,23,30)
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n/an/a 58n/an/an/an/a8.025



Taiho Pharmaceutical Co., Ltd.

US Patent


Assay Description
The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM136529
PNG
(US8865714, 16)
Show SMILES Cn1cccc1C(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)N1CCC(CC1)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C29H41N7O4/c1-32-11-2-3-26(32)28(38)35-15-17-36(18-16-35)29(39)31-24-4-6-25(7-5-24)34-12-8-23(9-13-34)27(37)30-10-14-33-19-21-40-22-20-33/h2-7,11,23H,8-10,12-22H2,1H3,(H,30,37)(H,31,39)
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n/an/a 59n/an/an/an/a8.025



Taiho Pharmaceutical Co., Ltd.

US Patent


Assay Description
The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM179412
PNG
(US9126973, 14)
Show SMILES C(c1ncc([nH]1)-c1cnc(nc1)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C20H16N4/c1-3-7-15(8-4-1)11-19-21-14-18(24-19)17-12-22-20(23-13-17)16-9-5-2-6-10-16/h1-10,12-14H,11H2,(H,21,24)
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n/an/a 59n/an/an/an/a8.025



CAYMAN CHEMICAL COMPANY, INCORPORATED

US Patent


Assay Description
The assay is carried out by the following steps: 1. Inhibitor screening is performed in 100 mM Tris-HCl, pH 8.0 containing 1 mM GSH, 1 mM MgCl.sub.2,...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM136530
PNG
(US8865714, 17)
Show SMILES Cn1cccc1C(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)N1CCC(CC1)C(=O)NCc1cccnc1
Show InChI InChI=1S/C29H35N7O3/c1-33-13-3-5-26(33)28(38)35-16-18-36(19-17-35)29(39)32-24-6-8-25(9-7-24)34-14-10-23(11-15-34)27(37)31-21-22-4-2-12-30-20-22/h2-9,12-13,20,23H,10-11,14-19,21H2,1H3,(H,31,37)(H,32,39)
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n/an/a 60n/an/an/an/a8.025



Taiho Pharmaceutical Co., Ltd.

US Patent


Assay Description
The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM136528
PNG
(US8865714, 15)
Show SMILES CN1CCN(CC1)C(=O)C1CCN(CC1)c1ccc(NC(=O)N2CCN(CC2)C(=O)c2cccn2C)cc1
Show InChI InChI=1S/C28H39N7O3/c1-30-14-16-33(17-15-30)26(36)22-9-12-32(13-10-22)24-7-5-23(6-8-24)29-28(38)35-20-18-34(19-21-35)27(37)25-4-3-11-31(25)2/h3-8,11,22H,9-10,12-21H2,1-2H3,(H,29,38)
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n/an/a 60n/an/an/an/a8.025



Taiho Pharmaceutical Co., Ltd.

US Patent


Assay Description
The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50084153
PNG
(CHEMBL3425948)
Show SMILES COc1cccc(c1)-c1ccc(cn1)C(=O)NC1CCN(CC(F)(F)F)CC1
Show InChI InChI=1S/C20H22F3N3O2/c1-28-17-4-2-3-14(11-17)18-6-5-15(12-24-18)19(27)25-16-7-9-26(10-8-16)13-20(21,22)23/h2-6,11-12,16H,7-10,13H2,1H3,(H,25,27)
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n/an/a 60n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GST enzymatic activity using MCBL and glutathione incubated for 30 mins...


Bioorg Med Chem Lett 25: 2496-500 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM124924
PNG
(US8765750, 9)
Show SMILES CC1C=CC=C1C(=O)N1CCN(CC1)C(=O)NC1CCN(CC1)c1ccc(CCCn2nc(C)nc2C)cc1
Show InChI InChI=1S/C30H41N7O2/c1-22-6-4-8-28(22)29(38)35-18-20-36(21-19-35)30(39)32-26-13-16-34(17-14-26)27-11-9-25(10-12-27)7-5-15-37-24(3)31-23(2)33-37/h4,6,8-12,22,26H,5,7,13-21H2,1-3H3,(H,32,39)
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n/an/a 61n/an/an/an/a8.0n/a



Taiho Pharmaceutical Co., Ltd.

US Patent


Assay Description
The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM136521
PNG
(US8865714, 8)
Show SMILES Cn1cccc1C(=O)N1CCN(CC1)C(=N)Nc1ccc(cc1)N1CCC(CCn2cncn2)CC1
Show InChI InChI=1S/C26H35N9O/c1-31-11-2-3-24(31)25(36)33-15-17-34(18-16-33)26(27)30-22-4-6-23(7-5-22)32-12-8-21(9-13-32)10-14-35-20-28-19-29-35/h2-7,11,19-21H,8-10,12-18H2,1H3,(H2,27,30)
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n/an/a 62n/an/an/an/a8.025



Taiho Pharmaceutical Co., Ltd.

US Patent


Assay Description
The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM136518
PNG
(US8865714, 5)
Show SMILES Cn1cccc1C(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)N1CCC(CCn2cncn2)C1
Show InChI InChI=1/C25H32N8O2/c1-29-10-2-3-23(29)24(34)30-13-15-31(16-14-30)25(35)28-21-4-6-22(7-5-21)32-11-8-20(17-32)9-12-33-19-26-18-27-33/h2-7,10,18-20H,8-9,11-17H2,1H3,(H,28,35)
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n/an/a 67n/an/an/an/a8.025



Taiho Pharmaceutical Co., Ltd.

US Patent


Assay Description
The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM124916
PNG
(US8765750, 1)
Show SMILES CC1C=CC=C1C(=O)N1CCN(CC1)C(=O)NC1CCN(CC1)c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H30N4O4/c1-17-3-2-4-21(17)22(29)27-13-15-28(16-14-27)24(32)25-19-9-11-26(12-10-19)20-7-5-18(6-8-20)23(30)31/h2-8,17,19H,9-16H2,1H3,(H,25,32)(H,30,31)
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n/an/a 67n/an/an/an/a8.0n/a



Taiho Pharmaceutical Co., Ltd.

US Patent


Assay Description
The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM124927
PNG
(US8765750, 16)
Show SMILES CCC1C=CC=C1C(=O)N1CCN(CC1)C(=O)NC1CCN(CC1)c1ccc(CCn2ccnn2)cc1
Show InChI InChI=1S/C28H37N7O2/c1-2-23-4-3-5-26(23)27(36)33-18-20-34(21-19-33)28(37)30-24-11-14-32(15-12-24)25-8-6-22(7-9-25)10-16-35-17-13-29-31-35/h3-9,13,17,23-24H,2,10-12,14-16,18-21H2,1H3,(H,30,37)
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n/an/a 68.4n/an/an/an/a8.0n/a



Taiho Pharmaceutical Co., Ltd.

US Patent


Assay Description
The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50084152
PNG
(CHEMBL3425949)
Show SMILES CC(C)(O)c1nc(no1)-c1ccc(CNC(=O)c2cnc(nc2)-c2ccccn2)cc1
Show InChI InChI=1S/C22H20N6O3/c1-22(2,30)21-27-18(28-31-21)15-8-6-14(7-9-15)11-26-20(29)16-12-24-19(25-13-16)17-5-3-4-10-23-17/h3-10,12-13,30H,11H2,1-2H3,(H,26,29)
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n/an/a 70n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GST enzymatic activity using MCBL and glutathione incubated for 30 mins...


Bioorg Med Chem Lett 25: 2496-500 (2015)

More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50084265
PNG
(CHEMBL3425966)
Show SMILES FC(F)(F)CN1CCC(CC1)NC(=O)c1ccc(nc1)-c1cc[nH]c(=O)c1
Show InChI InChI=1S/C18H19F3N4O2/c19-18(20,21)11-25-7-4-14(5-8-25)24-17(27)13-1-2-15(23-10-13)12-3-6-22-16(26)9-12/h1-3,6,9-10,14H,4-5,7-8,11H2,(H,22,26)(H,24,27)
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n/an/a 70n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GST enzymatic activity using MCBL and glutathione incubated for 30 mins...


Bioorg Med Chem Lett 25: 2496-500 (2015)

More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50084267
PNG
(CHEMBL3425968)
Show SMILES FC(F)(F)CN1CCC(CC1)NC(=O)c1ccc(nc1)-c1cccc(=O)[nH]1
Show InChI InChI=1S/C18H19F3N4O2/c19-18(20,21)11-25-8-6-13(7-9-25)23-17(27)12-4-5-14(22-10-12)15-2-1-3-16(26)24-15/h1-5,10,13H,6-9,11H2,(H,23,27)(H,24,26)
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n/an/a 71n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GST enzymatic activity using MCBL and glutathione incubated for 30 mins...


Bioorg Med Chem Lett 25: 2496-500 (2015)

More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM136520
PNG
(US8865714, 7)
Show SMILES Cn1cccc1C(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)N1CCC(CCn2ccnn2)CC1
Show InChI InChI=1S/C26H34N8O2/c1-30-12-2-3-24(30)25(35)32-17-19-33(20-18-32)26(36)28-22-4-6-23(7-5-22)31-13-8-21(9-14-31)10-15-34-16-11-27-29-34/h2-7,11-12,16,21H,8-10,13-15,17-20H2,1H3,(H,28,36)
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n/an/a 71n/an/an/an/a8.025



Taiho Pharmaceutical Co., Ltd.

US Patent


Assay Description
The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...


Citation and Details
More data for this
Ligand-Target Pair
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