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Compile Data Set for Download or QSAR

Found 270 hits of ic50 for UniProtKB: O60760   
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)


Article DOI: 10.1016/j.bmcl.2012.04.004
BindingDB Entry DOI: 10.7270/Q28C9X82
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)


Article DOI: 10.1016/j.bmcl.2012.04.004
BindingDB Entry DOI: 10.7270/Q28C9X82
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50463698
PNG
(CHEMBL4247050)
Show SMILES COc1ccc2n(NC(=O)c3cnc(nc3C)-c3ccccn3)cc(C)c2n1
Show InChI InChI=1S/C20H18N6O2/c1-12-11-26(16-7-8-17(28-3)24-18(12)16)25-20(27)14-10-22-19(23-13(14)2)15-6-4-5-9-21-15/h4-11H,1-3H3,(H,25,27)
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n/an/a 3n/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Inhibition of HPGDS (unknown origin)


Bioorg Med Chem Lett 28: 3046-3049 (2018)

More data for this
Ligand-Target Pair
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,...


US Patent US9126973 (2015)


BindingDB Entry DOI: 10.7270/Q2930RZ3
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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US Patent
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,...


US Patent US9126973 (2015)


BindingDB Entry DOI: 10.7270/Q2930RZ3
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50463701
PNG
(CHEMBL4241885)
Show SMILES Cc1cn(NC(=O)c2cnc(nc2C)-c2ccccn2)c2ccc(F)nc12
Show InChI InChI=1S/C19H15FN6O/c1-11-10-26(15-6-7-16(20)24-17(11)15)25-19(27)13-9-22-18(23-12(13)2)14-5-3-4-8-21-14/h3-10H,1-2H3,(H,25,27)
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n/an/a 6n/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Inhibition of HPGDS (unknown origin)


Bioorg Med Chem Lett 28: 3046-3049 (2018)

More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50463702
PNG
(CHEMBL3181890)
Show SMILES Cc1cn(NC(=O)c2cnc(nc2C)-c2ccccn2)c2ccc(F)cc12
Show InChI InChI=1S/C20H16FN5O/c1-12-11-26(18-7-6-14(21)9-15(12)18)25-20(27)16-10-23-19(24-13(16)2)17-5-3-4-8-22-17/h3-11H,1-2H3,(H,25,27)
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n/an/a 7n/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Inhibition of HPGDS (unknown origin)


Bioorg Med Chem Lett 28: 3046-3049 (2018)

More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50463704
PNG
(CHEMBL4250602)
Show SMILES Cc1nc(ncc1C(=O)Nn1ccc2c(cccc12)C(F)(F)F)-c1ncccn1
Show InChI InChI=1S/C19H13F3N6O/c1-11-13(10-25-17(26-11)16-23-7-3-8-24-16)18(29)27-28-9-6-12-14(19(20,21)22)4-2-5-15(12)28/h2-10H,1H3,(H,27,29)
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n/an/a 8n/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Inhibition of HPGDS (unknown origin)


Bioorg Med Chem Lett 28: 3046-3049 (2018)

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)


Article DOI: 10.1016/j.bmcl.2012.04.004
BindingDB Entry DOI: 10.7270/Q28C9X82
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50463699
PNG
(CHEMBL4242281)
Show SMILES CNS(=O)(=O)c1cccc(CNC(=O)c2cnc(nc2C)-c2cccc(F)c2)c1
Show InChI InChI=1S/C20H19FN4O3S/c1-13-18(12-23-19(25-13)15-6-4-7-16(21)10-15)20(26)24-11-14-5-3-8-17(9-14)29(27,28)22-2/h3-10,12,22H,11H2,1-2H3,(H,24,26)
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n/an/a 9.5n/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Inhibition of HPGDS (unknown origin)


Bioorg Med Chem Lett 28: 3046-3049 (2018)

More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50463700
PNG
(CHEMBL4239352)
Show SMILES Cc1nc(ncc1C(=O)Nn1ccc2c(cccc12)C(F)(F)F)-c1ccccn1
Show InChI InChI=1S/C20H14F3N5O/c1-12-14(11-25-18(26-12)16-6-2-3-9-24-16)19(29)27-28-10-8-13-15(20(21,22)23)5-4-7-17(13)28/h2-11H,1H3,(H,27,29)
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n/an/a 10n/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Inhibition of HPGDS (unknown origin)


Bioorg Med Chem Lett 28: 3046-3049 (2018)

More data for this
Ligand-Target Pair
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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US Patent
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) ...


US Patent US9469627 (2016)


BindingDB Entry DOI: 10.7270/Q2D799CT
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) ...


US Patent US9469627 (2016)


BindingDB Entry DOI: 10.7270/Q2D799CT
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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US Patent
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,...


US Patent US9126973 (2015)


BindingDB Entry DOI: 10.7270/Q2930RZ3
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=1/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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US Patent
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...


US Patent US8765750 (2014)


BindingDB Entry DOI: 10.7270/Q2862F43
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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US Patent
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,...


US Patent US9126973 (2015)


BindingDB Entry DOI: 10.7270/Q2930RZ3
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)


Article DOI: 10.1021/jm701509k
BindingDB Entry DOI: 10.7270/Q2Z036FR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50463703
PNG
(CHEMBL4244590)
Show SMILES CC(C)(CO)NS(=O)(=O)c1cccc(CNC(=O)c2cnc(nc2)-c2cccc(F)c2)c1
Show InChI InChI=1S/C22H23FN4O4S/c1-22(2,14-28)27-32(30,31)19-8-3-5-15(9-19)11-26-21(29)17-12-24-20(25-13-17)16-6-4-7-18(23)10-16/h3-10,12-13,27-28H,11,14H2,1-2H3,(H,26,29)
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n/an/a 23n/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Inhibition of HPGDS (unknown origin)


Bioorg Med Chem Lett 28: 3046-3049 (2018)

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 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)


Article DOI: 10.1016/j.bmcl.2015.04.065
BindingDB Entry DOI: 10.7270/Q2J9683M
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,...


US Patent US9126973 (2015)


BindingDB Entry DOI: 10.7270/Q2930RZ3
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)


Article DOI: 10.1016/j.bmcl.2015.04.065
BindingDB Entry DOI: 10.7270/Q2J9683M
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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US Patent
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) ...


US Patent US9469627 (2016)


BindingDB Entry DOI: 10.7270/Q2D799CT
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=1/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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US Patent
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...


US Patent US8765750 (2014)


BindingDB Entry DOI: 10.7270/Q2862F43
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=1/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...


US Patent US8765750 (2014)


BindingDB Entry DOI: 10.7270/Q2862F43
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=1/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...


US Patent US8765750 (2014)


BindingDB Entry DOI: 10.7270/Q2862F43
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)


Article DOI: 10.1016/j.bmcl.2015.04.065
BindingDB Entry DOI: 10.7270/Q2J9683M
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...


US Patent US8865714 (2014)


BindingDB Entry DOI: 10.7270/Q2QF8RKC
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)


Article DOI: 10.1016/j.bmcl.2015.04.065
BindingDB Entry DOI: 10.7270/Q2J9683M
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)


Article DOI: 10.1016/j.bmcl.2015.04.065
BindingDB Entry DOI: 10.7270/Q2J9683M
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...


US Patent US8865714 (2014)


BindingDB Entry DOI: 10.7270/Q2QF8RKC
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=1/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...


US Patent US8765750 (2014)


BindingDB Entry DOI: 10.7270/Q2862F43
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...


US Patent US8865714 (2014)


BindingDB Entry DOI: 10.7270/Q2QF8RKC
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,...


US Patent US9126973 (2015)


BindingDB Entry DOI: 10.7270/Q2930RZ3
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=1/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...


US Patent US8765750 (2014)


BindingDB Entry DOI: 10.7270/Q2862F43
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)


Article DOI: 10.1016/j.bmcl.2015.04.065
BindingDB Entry DOI: 10.7270/Q2J9683M
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...


US Patent US8865714 (2014)


BindingDB Entry DOI: 10.7270/Q2QF8RKC
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...


US Patent US8865714 (2014)


BindingDB Entry DOI: 10.7270/Q2QF8RKC
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,...


US Patent US9126973 (2015)


BindingDB Entry DOI: 10.7270/Q2930RZ3
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)


Article DOI: 10.1016/j.bmcl.2015.04.065
BindingDB Entry DOI: 10.7270/Q2J9683M
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=1/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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US Patent
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...


US Patent US8765750 (2014)


BindingDB Entry DOI: 10.7270/Q2862F43
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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US Patent
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,...


US Patent US9126973 (2015)


BindingDB Entry DOI: 10.7270/Q2930RZ3
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...


US Patent US8865714 (2014)


BindingDB Entry DOI: 10.7270/Q2QF8RKC
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...


US Patent US8865714 (2014)


BindingDB Entry DOI: 10.7270/Q2QF8RKC
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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US Patent
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,...


US Patent US9126973 (2015)


BindingDB Entry DOI: 10.7270/Q2930RZ3
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...


US Patent US8865714 (2014)


BindingDB Entry DOI: 10.7270/Q2QF8RKC
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)


Article DOI: 10.1016/j.bmcl.2015.04.065
BindingDB Entry DOI: 10.7270/Q2J9683M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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...


US Patent US8865714 (2014)


BindingDB Entry DOI: 10.7270/Q2QF8RKC
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...


US Patent US8865714 (2014)


BindingDB Entry DOI: 10.7270/Q2QF8RKC
More data for this
Ligand-Target Pair
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=1/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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US Patent
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...


US Patent US8765750 (2014)


BindingDB Entry DOI: 10.7270/Q2862F43
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...


US Patent US8865714 (2014)


BindingDB Entry DOI: 10.7270/Q2QF8RKC
More data for this
Ligand-Target Pair
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