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PubMed code 22546671

Compile data set for download or QSAR
Found 9 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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
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
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50385143
PNG
(CHEMBL2035652)
Show SMILES O=C(NCCN1CCOCC1)c1ccc(cc1)-c1ccccn1
Show InChI InChI=1S/C18H21N3O2/c22-18(20-9-10-21-11-13-23-14-12-21)16-6-4-15(5-7-16)17-3-1-2-8-19-17/h1-8H,9-14H2,(H,20,22)
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n/an/a 274n/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
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50385149
PNG
(CHEMBL2035649)
Show SMILES O=C(Nc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1)c1cnc(Oc2ccccc2)nc1
Show InChI InChI=1S/C26H28N6O4/c33-24(20-18-27-25(28-19-20)36-23-4-2-1-3-5-23)29-21-6-8-22(9-7-21)30-10-12-31(13-11-30)26(34)32-14-16-35-17-15-32/h1-9,18-19H,10-17H2,(H,29,33)
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n/an/a 280n/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
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50385145
PNG
(CHEMBL2035654)
Show SMILES Oc1ccc2ccccc2c1-c1ccc(cc1)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C23H24N2O3/c26-21-10-9-17-3-1-2-4-20(17)22(21)18-5-7-19(8-6-18)23(27)24-11-12-25-13-15-28-16-14-25/h1-10,26H,11-16H2,(H,24,27)
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n/an/a 662n/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
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50385147
PNG
(CHEMBL2035656)
Show SMILES NCc1ccc2ccccc2c1-c1ccc(cc1)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C24H27N3O2/c25-17-21-10-5-18-3-1-2-4-22(18)23(21)19-6-8-20(9-7-19)24(28)26-11-12-27-13-15-29-16-14-27/h1-10H,11-17,25H2,(H,26,28)
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n/an/a 845n/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
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50385146
PNG
(CHEMBL2035655)
Show SMILES OCc1ccc2ccccc2c1-c1ccc(cc1)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C24H26N2O3/c27-17-21-10-5-18-3-1-2-4-22(18)23(21)19-6-8-20(9-7-19)24(28)25-11-12-26-13-15-29-16-14-26/h1-10,27H,11-17H2,(H,25,28)
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n/an/a 1.48E+3n/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
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50385148
PNG
(CHEMBL2035648)
Show SMILES COc1ccccc1N1CCN(CC1)C(=O)c1ccc[nH]1
Show InChI InChI=1S/C16H19N3O2/c1-21-15-7-3-2-6-14(15)18-9-11-19(12-10-18)16(20)13-5-4-8-17-13/h2-8,17H,9-12H2,1H3
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n/an/a 6.90E+3n/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
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%