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Compile Data Set for Download or QSAR

Found 322 hits Enz. Inhib. hit(s) with Target = 'Prostaglandin D Synthase' AND taxid = 9606   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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)

More data for this
Ligand-Target Pair
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)

More data for this
Ligand-Target Pair
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)

More data for this
Ligand-Target Pair
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)

More data for this
Ligand-Target Pair
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)

More data for this
Ligand-Target Pair
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)

More data for this
Ligand-Target Pair
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)

More data for this
Ligand-Target Pair
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)

More data for this
Ligand-Target Pair
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)

More data for this
Ligand-Target Pair
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)

More data for this
Ligand-Target Pair
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)

More data for this
Ligand-Target Pair
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)

More data for this
Ligand-Target Pair
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)

More data for this
Ligand-Target Pair
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)

More data for this
Ligand-Target Pair
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)

More data for this
Ligand-Target Pair
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)

More data for this
Ligand-Target Pair
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)

More data for this
Ligand-Target Pair
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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>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)

More data for this
Ligand-Target Pair
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)

More data for this
Ligand-Target Pair
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)

More data for this
Ligand-Target Pair
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)

More data for this
Ligand-Target Pair
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)

More data for this
Ligand-Target Pair
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)

More data for this
Ligand-Target Pair
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)

More data for this
Ligand-Target Pair
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)

More data for this
Ligand-Target Pair
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)

More data for this
Ligand-Target Pair
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


Citation and Details
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...


Citation and Details
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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n/an/a 4n/an/an/an/an/an/a



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)

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/an/an/a



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)

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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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/an/an/a



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)

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/an/an/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)

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/an/an/a



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)

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...


Citation and Details
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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US Patent
n/an/a 23n/an/an/an/an/an/a



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)

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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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...


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/an/an/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)

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/an/an/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)

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/an/an/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)

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...


Citation and Details
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...


Citation and Details
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/an/an/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 US8865714 (2014)

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...


Citation and Details
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/an/an/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 US8865714 (2014)

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/an/an/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)

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/an/an/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 US8865714 (2014)

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/an/an/a



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)

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/an/an/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)

More data for this
Ligand-Target Pair
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