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Compile Data Set for Download or QSAR

Found 465 hits Enz. Inhib. hit(s) with Target = 'Hematopoietic prostaglandin D synthase'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM85603
PNG
(CAS_5311503 | NSC_5311503 | ZK110841)
Show SMILES OC(C=CC1C(O)CC(Cl)C1CC=CCCCC(O)=O)C1CCCCC1
Show InChI InChI=1S/C21H33ClO4/c22-18-14-20(24)17(12-13-19(23)15-8-4-3-5-9-15)16(18)10-6-1-2-7-11-21(25)26/h1,6,12-13,15-20,23-24H,2-5,7-11,14H2,(H,25,26)
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0.300n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM85175
PNG
(BW245C | CAS_72814-32-5 | NSC_3080928)
Show SMILES OC(CCn1c(CCCCCCC(O)=O)c(O)[nH]c1=O)C1CCCCC1
Show InChI InChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14,16,22,25H,1-13H2,(H,20,26)(H,23,24)
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0.400n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM82213
PNG
(CAS_41598-07-6 | NSC_114678 | PGD2)
Show SMILES CCCCCC(O)CC=C1C(CC=CCCCC(O)=O)C=CC1=O
Show InChI InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)
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1.70n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(MOUSE)
BDBM82213
PNG
(CAS_41598-07-6 | NSC_114678 | PGD2)
Show SMILES CCCCCC(O)CC=C1C(CC=CCCCC(O)=O)C=CC1=O
Show InChI InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)
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21n/an/an/an/an/an/an/an/a



Kyoto University

Curated by PDSP Ki Database




Br J Pharmacol 122: 217-24 (1997)


Article DOI: 10.1038/sj.bjp.0701367
BindingDB Entry DOI: 10.7270/Q26M35CT
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM50109546
PNG
(5-[(3aS,4R,5R,6aS)-5-Hydroxy-4-((S)-3-hydroxy-oct-...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H]2C\C(C[C@H]12)=C\CCCC(O)=O
Show InChI InChI=1S/C21H34O4/c1-2-3-4-8-17(22)10-11-18-19-13-15(7-5-6-9-21(24)25)12-16(19)14-20(18)23/h7,10-11,16-20,22-23H,2-6,8-9,12-14H2,1H3,(H,24,25)/b11-10+,15-7-/t16-,17-,18+,19-,20+/m0/s1
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132n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(MOUSE)
BDBM85176
PNG
(BW868C)
Show SMILES OC(Cn1c(CCCCCCC(O)=O)c(O)n(Cc2ccccc2)c1=O)C1CCCCC1
Show InChI InChI=1S/C25H36N2O5/c28-22(20-13-7-4-8-14-20)18-26-21(15-9-1-2-10-16-23(29)30)24(31)27(25(26)32)17-19-11-5-3-6-12-19/h3,5-6,11-12,20,22,28,31H,1-2,4,7-10,13-18H2,(H,29,30)
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220n/an/an/an/an/an/an/an/a



Kyoto University

Curated by PDSP Ki Database




Br J Pharmacol 122: 217-24 (1997)


Article DOI: 10.1038/sj.bjp.0701367
BindingDB Entry DOI: 10.7270/Q26M35CT
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM35847
PNG
((15S)-prostaglandin E2 | (5Z,11alpha,13E,15S)-11,1...)
Show SMILES CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1
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307n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM85601
PNG
(AH-23848 | AH-23848,(-) | CAS_54751 | NSC_54751)
Show SMILES OC(=O)C(CC=C(CCC1CCC(=O)C1)OCc1ccc(cc1)-c1ccccc1)N1CCOCC1
Show InChI InChI=1S/C29H35NO5/c31-26-12-8-22(20-26)9-13-27(14-15-28(29(32)33)30-16-18-34-19-17-30)35-21-23-6-10-25(11-7-23)24-4-2-1-3-5-24/h1-7,10-11,14,22,28H,8-9,12-13,15-21H2,(H,32,33)
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697n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM50020300
PNG
((S-isomer)7-[3,5-Dihydroxy-2-(3-hydroxy-oct-1-enyl...)
Show SMILES CCCCC[C@H](O)\C=C\C1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17?,18-,19+/m0/s1
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861n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM23954
PNG
(5-[(2E,3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydro...)
Show SMILES CC#CCC(C)[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H]2C\C(C[C@H]12)=C/CCCC(O)=O
Show InChI InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18+,19-,20+,21+/m0/s1
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1.04E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM85179
PNG
(CAS_94079-80-8 | CICAPROST | NSC_72023)
Show SMILES CCC#CCC(C)C(O)C#CC1C(O)CC2CC(CC12)=CCOCC(O)=O
Show InChI InChI=1S/C22H30O5/c1-3-4-5-6-15(2)20(23)8-7-18-19-12-16(9-10-27-14-22(25)26)11-17(19)13-21(18)24/h9,15,17-21,23-24H,3,6,10-14H2,1-2H3,(H,25,26)
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1.34E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM85184
PNG
(AH-6809 | CAS_33458-93-4 | NSC_119461)
Show SMILES CC(C)Oc1ccc2c(c1)oc1ccc(cc1c2=O)C(O)=O
Show InChI InChI=1S/C17H14O5/c1-9(2)21-11-4-5-12-15(8-11)22-14-6-3-10(17(19)20)7-13(14)16(12)18/h3-9H,1-2H3,(H,19,20)
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1.42E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(MOUSE)
BDBM81948
PNG
(CAS_89617-02-7 | ONO 11,113 | ONO-11113 | STA2)
Show SMILES CCCCC[C@H](O)\C=C\C1C[C@H]2C[C@H](S2)[C@@H]1C\C=C/CCCC(O)=O
Show InChI InChI=1S/C21H34O3S/c1-2-3-6-9-17(22)13-12-16-14-18-15-20(25-18)19(16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16?,17-,18-,19+,20-/m0/s1
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1.60E+3n/an/an/an/an/an/an/an/a



Kyoto University

Curated by PDSP Ki Database




Br J Pharmacol 122: 217-24 (1997)


Article DOI: 10.1038/sj.bjp.0701367
BindingDB Entry DOI: 10.7270/Q26M35CT
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM50018531
PNG
((Z)-7-[(S)-6-((E)-(S)-3-Hydroxy-oct-1-enyl)-2-oxa-...)
Show SMILES CCCCC[C@H](O)\C=C\C1[C@H]2C[C@H](CO2)[C@@H]1C\C=C/CCCC(O)=O
Show InChI InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17+,18+,19?,20-/m1/s1
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3.97E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM50300128
PNG
(1-(3-(1H-tetrazol-5-yl)propyl)-4-(benzhydryloxy)pi...)
Show SMILES C(CN1CCC(CC1)OC(c1ccccc1)c1ccccc1)Cc1nnn[nH]1
Show InChI InChI=1S/C22H27N5O/c1-3-8-18(9-4-1)22(19-10-5-2-6-11-19)28-20-13-16-27(17-14-20)15-7-12-21-23-25-26-24-21/h1-6,8-11,20,22H,7,12-17H2,(H,23,24,25,26)
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5.00E+3n/an/an/an/an/an/an/an/a



Cayman Chemical Company, Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of human HPGDS using PGH2 as substrate


Bioorg Med Chem Lett 34: (2021)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM85599
PNG
(CAS_146032-79-3 | SC-51322)
Show SMILES Clc1ccc2Oc3ccccc3CN(C(=O)NNC(=O)CCSCc3ccco3)c2c1
Show InChI InChI=1S/C22H20ClN3O4S/c23-16-7-8-20-18(12-16)26(13-15-4-1-2-6-19(15)30-20)22(28)25-24-21(27)9-11-31-14-17-5-3-10-29-17/h1-8,10,12H,9,11,13-14H2,(H,24,27)(H,25,28)
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM50008781
PNG
(7-(3-(2-ethyl-N-phenylhydrazinecarboxamide)-7-oxa-...)
Show SMILES OC(=O)CCC\C=C/C[C@H]1[C@@H]2CCC(O2)[C@H]1CNNC(=O)Nc1ccccc1
Show InChI InChI=1S/C21H29N3O4/c25-20(26)11-7-2-1-6-10-16-17(19-13-12-18(16)28-19)14-22-24-21(27)23-15-8-4-3-5-9-15/h1,3-6,8-9,16-19,22H,2,7,10-14H2,(H,25,26)(H2,23,24,27)/b6-1-/t16-,17+,18+,19?/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM85183
PNG
(CAS_60325-46-4 | NSC_43251 | SULPROSTONE)
Show SMILES CS(=O)(=O)NC(=O)CCCC=CCC1C(C=CC(O)COc2ccccc2)C(O)CC1=O
Show InChI InChI=1S/C23H31NO7S/c1-32(29,30)24-23(28)12-8-3-2-7-11-19-20(22(27)15-21(19)26)14-13-17(25)16-31-18-9-5-4-6-10-18/h2,4-7,9-10,13-14,17,19-20,22,25,27H,3,8,11-12,15-16H2,1H3,(H,24,28)
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM85600
PNG
(CAS_146033-02-5 | CHEMBL155358 | NSC_132748 | SC-5...)
Show SMILES Clc1ccc2Oc3ccccc3CN(C(=O)NNC(=O)CCc3ccncc3)c2c1
Show InChI InChI=1S/C22H19ClN4O3/c23-17-6-7-20-18(13-17)27(14-16-3-1-2-4-19(16)30-20)22(29)26-25-21(28)8-5-15-9-11-24-12-10-15/h1-4,6-7,9-13H,5,8,14H2,(H,25,28)(H,26,29)
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM85178
PNG
(CAS_59122-46-2 | MISOPROSTOL | MISOPROSTOL (Methyl...)
Show SMILES CCCCC(C)(O)CC=CC1C(O)CC(=O)C1CCCCCCC(=O)OC
Show InChI InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3
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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM85606
PNG
(CAS_59122-46-2 | MISOPROSTOL (Free Acid))
Show SMILES CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
Show InChI InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22?/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM85177
PNG
(CAS_80558-61-8 | M&B-28767 | NSC_119139)
Show SMILES OC(COc1ccccc1)C=CC1CCC(=O)C1CCCCCCC(O)=O
Show InChI InChI=1S/C22H30O5/c23-18(16-27-19-8-4-3-5-9-19)14-12-17-13-15-21(24)20(17)10-6-1-2-7-11-22(25)26/h3-5,8-9,12,14,17-18,20,23H,1-2,6-7,10-11,13,15-16H2,(H,25,26)
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM50150899
PNG
((E)-7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-((R)-3-hydrox...)
Show SMILES CC(C)OC(=O)CCC\C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1ccccc1
Show InChI InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3+/t21-,22+,23+,24-,25+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM50240648
PNG
(LATANOPROST (FREE ACID) | PhXA 41 | Xalatan | isop...)
Show SMILES CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1ccccc1
Show InChI InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM85605
PNG
(GR 63799)
Show SMILES OC(COC1C(O)CC(=O)C1CC=CCCCC(=O)Oc1ccc(NC(=O)c2ccccc2)cc1)COc1ccccc1
Show InChI InChI=1S/C34H37NO8/c36-26(22-41-27-13-7-4-8-14-27)23-42-33-29(30(37)21-31(33)38)15-9-1-2-10-16-32(39)43-28-19-17-25(18-20-28)35-34(40)24-11-5-3-6-12-24/h1,3-9,11-14,17-20,26,29,31,33,36,38H,2,10,15-16,21-23H2,(H,35,40)
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM85173
PNG
(CAS_40666-16-8 | FLUPROSTENOL | NSC_5311100)
Show SMILES OC(COc1cccc(c1)C(F)(F)F)C=CC1C(O)CC(O)C1CC=CCCCC(O)=O
Show InChI InChI=1S/C23H29F3O6/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31)
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM85338
PNG
(CAS_73121-56-9 | ENPROSTIL | NSC_5282207)
Show SMILES COC(=O)CCC=C=CCC1C(C=CC(O)COc2ccccc2)C(O)CC1=O
Show InChI InChI=1S/C23H28O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h3-7,9-10,13-14,17,19-20,22,24,26H,8,11-12,15-16H2,1H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM50085910
PNG
((Z)-7-{(1R,2R,3R,5S)-2-[(E)-(R)-4-(3-Chloro-phenox...)
Show SMILES O[C@@H](COc1cccc(Cl)c1)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
Show InChI InChI=1S/C22H29ClO6/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM50101824
PNG
(7-{(1R,3R)-3-Hydroxy-2-[(E)-(S)-4-hydroxy-4-(1-pro...)
Show SMILES CCCC1(CCC1)[C@@H](O)C\C=C\C1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
Show InChI InChI=1S/C24H40O5/c1-3-14-24(15-9-16-24)22(27)12-8-11-19-18(20(25)17-21(19)26)10-6-4-5-7-13-23(28)29-2/h8,11,18-19,21-22,26-27H,3-7,9-10,12-17H2,1-2H3/b11-8+/t18-,19?,21-,22+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM85602
PNG
((R)-BUTAPROST | Butaprost (Free Acid) | CAS_69648-...)
Show SMILES CCCC1(CCC1)[C@H](O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
Show InChI InChI=1S/C24H40O5/c1-3-14-24(15-9-16-24)22(27)12-8-11-19-18(20(25)17-21(19)26)10-6-4-5-7-13-23(28)29-2/h8,11,18-19,21-22,26-27H,3-7,9-10,12-17H2,1-2H3/b11-8+/t18-,19-,21-,22-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
Hematopoietic 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
Hematopoietic 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)
Hematopoietic 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)


Article DOI: 10.1016/j.bmcl.2018.07.049
BindingDB Entry DOI: 10.7270/Q27P921C
More data for this
Ligand-Target Pair
Hematopoietic 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
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM50559393
PNG
(CHEMBL4752221)
Show SMILES CC(C)(O)c1nc(no1)-c1cccc(c1)-c1ncc([nH]1)-c1cnc(nc1)-c1ccccc1
Show InChI InChI=1S/C24H20N6O2/c1-24(2,31)23-29-22(30-32-23)17-10-6-9-16(11-17)21-27-14-19(28-21)18-12-25-20(26-13-18)15-7-4-3-5-8-15/h3-14,31H,1-2H3,(H,27,28)
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n/an/a 5.90n/an/an/an/an/an/a



Cayman Chemical Company, Inc.

Curated by ChEMBL


Assay Description
Inhibition of HPGDS (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 34: (2021)

More data for this
Ligand-Target Pair
Hematopoietic 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
Hematopoietic 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)


Article DOI: 10.1016/j.bmcl.2018.07.049
BindingDB Entry DOI: 10.7270/Q27P921C
More data for this
Ligand-Target Pair
Hematopoietic 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)


Article DOI: 10.1016/j.bmcl.2018.07.049
BindingDB Entry DOI: 10.7270/Q27P921C
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM50559403
PNG
(CHEMBL4740750)
Show SMILES O=C(NCc1ccccc1)c1cnc(nc1)-c1ccccn1
Show InChI InChI=1S/C17H14N4O/c22-17(21-10-13-6-2-1-3-7-13)14-11-19-16(20-12-14)15-8-4-5-9-18-15/h1-9,11-12H,10H2,(H,21,22)
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n/an/a 7.10n/an/an/an/an/an/a



Cayman Chemical Company, Inc.

Curated by ChEMBL


Assay Description
Inhibition of HPGDS (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 34: (2021)

More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM50559399
PNG
(CHEMBL4753053)
Show SMILES CC(C)(O)c1nc(no1)-c1cccc(CNC(=O)c2cnc(nc2)-c2ccccc2)c1
Show InChI InChI=1S/C23H21N5O3/c1-23(2,30)22-27-20(28-31-22)17-10-6-7-15(11-17)12-26-21(29)18-13-24-19(25-14-18)16-8-4-3-5-9-16/h3-11,13-14,30H,12H2,1-2H3,(H,26,29)
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n/an/a 7.20n/an/an/an/an/an/a



Cayman Chemical Company, Inc.

Curated by ChEMBL


Assay Description
Inhibition of HPGDS (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 34: (2021)

More data for this
Ligand-Target Pair
Hematopoietic 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 7.5n/an/an/an/an/an/a



Cayman Chemical Company, Inc.

Curated by ChEMBL


Assay Description
Inhibition of HPGDS (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 34: (2021)

More data for this
Ligand-Target Pair
Hematopoietic 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)


Article DOI: 10.1016/j.bmcl.2018.07.049
BindingDB Entry DOI: 10.7270/Q27P921C
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM50526494
PNG
(CHEMBL4439454)
Show SMILES COc1ccc2cc(cnc2c1)C(=O)NC1CC2(C1)CC(C2)C(C)(C)O
Show InChI InChI=1S/C21H26N2O3/c1-20(2,25)15-8-21(9-15)10-16(11-21)23-19(24)14-6-13-4-5-17(26-3)7-18(13)22-12-14/h4-7,12,15-16,25H,8-11H2,1-3H3,(H,23,24)
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n/an/a 8.20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R...


Bioorg Med Chem 27: 1456-1478 (2019)


Article DOI: 10.1016/j.bmc.2019.02.017
More data for this
Ligand-Target Pair
Hematopoietic 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)
Hematopoietic 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 8.90n/an/an/an/an/an/a



Cayman Chemical Company, Inc.

Curated by ChEMBL


Assay Description
Inhibition of HPGDS (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 34: (2021)

More data for this
Ligand-Target Pair
Hematopoietic 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)


Article DOI: 10.1016/j.bmcl.2018.07.049
BindingDB Entry DOI: 10.7270/Q27P921C
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM50526495
PNG
(CHEMBL4452633)
Show SMILES COc1ccc2cc(cnc2c1)C(=O)NC1CCN(CC1)c1nccs1
Show InChI InChI=1S/C19H20N4O2S/c1-25-16-3-2-13-10-14(12-21-17(13)11-16)18(24)22-15-4-7-23(8-5-15)19-20-6-9-26-19/h2-3,6,9-12,15H,4-5,7-8H2,1H3,(H,22,24)
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n/an/a 9.70n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R...


Bioorg Med Chem 27: 1456-1478 (2019)


Article DOI: 10.1016/j.bmc.2019.02.017
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM50559399
PNG
(CHEMBL4753053)
Show SMILES CC(C)(O)c1nc(no1)-c1cccc(CNC(=O)c2cnc(nc2)-c2ccccc2)c1
Show InChI InChI=1S/C23H21N5O3/c1-23(2,30)22-27-20(28-31-22)17-10-6-7-15(11-17)12-26-21(29)18-13-24-19(25-14-18)16-8-4-3-5-9-16/h3-11,13-14,30H,12H2,1-2H3,(H,26,29)
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n/an/a 9.90n/an/an/an/an/an/a



Cayman Chemical Company, Inc.

Curated by ChEMBL


Assay Description
Inhibition of HPGDS (unknown origin) assessed as reduction in reduction in LPS-induced PGD2 level by ELISA


Bioorg Med Chem Lett 34: (2021)

More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM50526485
PNG
(CHEMBL4473072)
Show SMILES CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c1cnc2cc(OC(F)F)ccc2c1
Show InChI InChI=1S/C20H24F2N2O3/c1-20(2,26)14-4-6-15(7-5-14)24-18(25)13-9-12-3-8-16(27-19(21)22)10-17(12)23-11-13/h3,8-11,14-15,19,26H,4-7H2,1-2H3,(H,24,25)/t14-,15-
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n/an/a 9.90n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R...


Bioorg Med Chem 27: 1456-1478 (2019)


Article DOI: 10.1016/j.bmc.2019.02.017
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hematopoietic 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)


Article DOI: 10.1016/j.bmcl.2018.07.049
BindingDB Entry DOI: 10.7270/Q27P921C
More data for this
Ligand-Target Pair
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