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Compile Data Set for Download or QSAR

Found 428 hits with Last Name = 'murphy' and Initial = 's'   
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
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50361649
PNG
(CHEMBL1938415)
Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3COC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc12 |r|
Show InChI InChI=1S/C24H24FN7O2/c1-13(2)32-9-16(21-23(26)28-12-29-24(21)32)22(33)18-7-27-8-20(30-18)31-19-11-34-10-17(19)14-3-5-15(25)6-4-14/h3-9,12-13,17,19H,10-11H2,1-2H3,(H,30,31)(H2,26,28,29)/t17-,19-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human H460 cells after 2 hrs by ELISA


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50361648
PNG
(CHEMBL1940246)
Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc12 |r|
Show InChI InChI=1S/C25H26FN7O/c1-14(2)33-12-18(22-24(27)29-13-30-25(22)33)23(34)20-10-28-11-21(32-20)31-19-5-3-4-17(19)15-6-8-16(26)9-7-15/h6-14,17,19H,3-5H2,1-2H3,(H,31,32)(H2,27,29,30)/t17-,19-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human H460 cells after 2 hrs by ELISA


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50361642
PNG
(CHEMBL1940251)
Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN(C=O)[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc12 |r|
Show InChI InChI=1S/C25H25FN8O2/c1-14(2)34-11-17(21-24(27)29-12-30-25(21)34)23(36)19-9-28-10-20(32-19)31-18-7-8-33(13-35)22(18)15-3-5-16(26)6-4-15/h3-6,9-14,18,22H,7-8H2,1-2H3,(H,31,32)(H2,27,29,30)/t18-,22-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PDK1 catalytic domain using Ac-Sox-PKTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIAD-NH2 as substrate by fluorescence...


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50361641
PNG
(CHEMBL1940247)
Show SMILES CC(C)n1cc(C(=O)c2cncc(n2)N(C)[C@@H]2CCC[C@@H]2c2ccc(F)cc2)c2c(N)ncnc12 |r|
Show InChI InChI=1S/C26H28FN7O/c1-15(2)34-13-19(23-25(28)30-14-31-26(23)34)24(35)20-11-29-12-22(32-20)33(3)21-6-4-5-18(21)16-7-9-17(27)10-8-16/h7-15,18,21H,4-6H2,1-3H3,(H2,28,30,31)/t18-,21-/m1/s1
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0.900n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human H460 cells after 2 hrs by ELISA


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50361652
PNG
(CHEMBL1940250)
Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc12 |r|
Show InChI InChI=1S/C24H25FN8O/c1-13(2)33-11-16(20-23(26)29-12-30-24(20)33)22(34)18-9-27-10-19(32-18)31-17-7-8-28-21(17)14-3-5-15(25)6-4-14/h3-6,9-13,17,21,28H,7-8H2,1-2H3,(H,31,32)(H2,26,29,30)/t17-,21-/m1/s1
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1n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human H460 cells after 2 hrs by ELISA


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50361650
PNG
(CHEMBL1940248)
Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCO[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc12 |r|
Show InChI InChI=1S/C24H24FN7O2/c1-13(2)32-11-16(20-23(26)28-12-29-24(20)32)21(33)18-9-27-10-19(31-18)30-17-7-8-34-22(17)14-3-5-15(25)6-4-14/h3-6,9-13,17,22H,7-8H2,1-2H3,(H,30,31)(H2,26,28,29)/t17-,22-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human H460 cells after 2 hrs by ELISA


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50361644
PNG
(CHEMBL1940253)
Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN([C@@H]3c3ccccc3)C(C)=O)n2)c2c(N)ncnc12 |r|
Show InChI InChI=1S/C26H28N8O2/c1-15(2)34-13-18(22-25(27)29-14-30-26(22)34)24(36)20-11-28-12-21(32-20)31-19-9-10-33(16(3)35)23(19)17-7-5-4-6-8-17/h4-8,11-15,19,23H,9-10H2,1-3H3,(H,31,32)(H2,27,29,30)/t19-,23-/m1/s1
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1.40n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PDK1 catalytic domain using Ac-Sox-PKTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIAD-NH2 as substrate by fluorescence...


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50361643
PNG
(CHEMBL1940252)
Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN([C@@H]3c3ccc(F)cc3)C(C)=O)n2)c2c(N)ncnc12 |r|
Show InChI InChI=1S/C26H27FN8O2/c1-14(2)35-12-18(22-25(28)30-13-31-26(22)35)24(37)20-10-29-11-21(33-20)32-19-8-9-34(15(3)36)23(19)16-4-6-17(27)7-5-16/h4-7,10-14,19,23H,8-9H2,1-3H3,(H,32,33)(H2,28,30,31)/t19-,23-/m1/s1
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1.40n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PDK1 catalytic domain using Ac-Sox-PKTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIAD-NH2 as substrate by fluorescence...


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50361653
PNG
(CHEMBL1940245)
Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCC[C@@H]3c3ccccc3)n2)c2c(N)ncnc12 |r|
Show InChI InChI=1S/C25H27N7O/c1-15(2)32-13-18(22-24(26)28-14-29-25(22)32)23(33)20-11-27-12-21(31-20)30-19-10-6-9-17(19)16-7-4-3-5-8-16/h3-5,7-8,11-15,17,19H,6,9-10H2,1-2H3,(H,30,31)(H2,26,28,29)/t17-,19-/m1/s1
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2n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human H460 cells after 2 hrs by ELISA


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50361651
PNG
(CHEMBL1940249)
Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CNC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc12 |r|
Show InChI InChI=1S/C24H25FN8O/c1-13(2)33-11-17(21-23(26)29-12-30-24(21)33)22(34)19-9-28-10-20(32-19)31-18-8-27-7-16(18)14-3-5-15(25)6-4-14/h3-6,9-13,16,18,27H,7-8H2,1-2H3,(H,31,32)(H2,26,29,30)/t16-,18-/m1/s1
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2.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human H460 cells after 2 hrs by ELISA


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50319488
PNG
(CHEMBL1084901 | rac-{5-Chloro-3-[2-(3,5-dimethyl-i...)
Show SMILES Cc1noc(C)c1CN1C(c2ccccc2S1(=O)=O)c1c(C)n(CC(O)=O)c2ccc(Cl)cc12
Show InChI InChI=1S/C24H22ClN3O5S/c1-13-19(15(3)33-26-13)11-28-24(17-6-4-5-7-21(17)34(28,31)32)23-14(2)27(12-22(29)30)20-9-8-16(25)10-18(20)23/h4-10,24H,11-12H2,1-3H3,(H,29,30)
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8n/an/an/an/an/an/an/an/a



Athersys, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay


Bioorg Med Chem Lett 20: 3287-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.046
BindingDB Entry DOI: 10.7270/Q26973QW
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50361651
PNG
(CHEMBL1940249)
Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CNC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc12 |r|
Show InChI InChI=1S/C24H25FN8O/c1-13(2)33-11-17(21-23(26)29-12-30-24(21)33)22(34)19-9-28-10-20(32-19)31-18-8-27-7-16(18)14-3-5-15(25)6-4-14/h3-6,9-13,16,18,27H,7-8H2,1-2H3,(H,31,32)(H2,26,29,30)/t16-,18-/m1/s1
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10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged AKT1 using 5FAM-GRPRTSSFAEGCONH2 as substrate by fluorescence based assay


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50319486
PNG
(CHEMBL1084893 | rac-{3-[2-(3,5-Dimethyl-isoxazol-4...)
Show SMILES Cc1noc(C)c1CN1C(c2ccccc2S1(=O)=O)c1c(C)n(CC(O)=O)c2ccccc12
Show InChI InChI=1S/C24H23N3O5S/c1-14-19(16(3)32-25-14)12-27-24(18-9-5-7-11-21(18)33(27,30)31)23-15(2)26(13-22(28)29)20-10-6-4-8-17(20)23/h4-11,24H,12-13H2,1-3H3,(H,28,29)
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12n/an/an/an/an/an/an/an/a



Athersys, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay


Bioorg Med Chem Lett 20: 3287-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.046
BindingDB Entry DOI: 10.7270/Q26973QW
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50162903
PNG
(CHEMBL359855 | [6-(4-Fluoro-benzenesulfonylamino)-...)
Show SMILES CC1CCc2c(C1)c1cc(NS(=O)(=O)c3ccc(F)cc3)ccc1n2CC(O)=O
Show InChI InChI=1S/C21H21FN2O4S/c1-13-2-8-19-17(10-13)18-11-15(5-9-20(18)24(19)12-21(25)26)23-29(27,28)16-6-3-14(22)4-7-16/h3-7,9,11,13,23H,2,8,10,12H2,1H3,(H,25,26)
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13n/an/an/an/an/an/an/an/a



Athersys, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound for PGD2-mediated receptor activation in a fluorescence assay that measures changes in intracellular calcium


Bioorg Med Chem Lett 15: 1749-53 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.055
BindingDB Entry DOI: 10.7270/Q20P0ZHT
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50319487
PNG
(CHEMBL1084894 | rac-{2-Methyl-3-[2-(3-methyl-5-phe...)
Show SMILES Cc1noc(c1CN1C(c2ccccc2S1(=O)=O)c1c(C)n(CC(O)=O)c2ccccc12)-c1ccccc1
Show InChI InChI=1S/C29H25N3O5S/c1-18-23(29(37-30-18)20-10-4-3-5-11-20)16-32-28(22-13-7-9-15-25(22)38(32,35)36)27-19(2)31(17-26(33)34)24-14-8-6-12-21(24)27/h3-15,28H,16-17H2,1-2H3,(H,33,34)
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13n/an/an/an/an/an/an/an/a



Athersys, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay


Bioorg Med Chem Lett 20: 3287-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.046
BindingDB Entry DOI: 10.7270/Q26973QW
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50161746
PNG
((R)-3-(3-(4-fluorophenylsulfonamido)-1,2,3,4-tetra...)
Show SMILES OC(=O)CCn1c2CC[C@H](Cc2c2ccccc12)NS(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1
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18n/an/an/an/an/an/an/an/a



Athersys, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound for binding of PGD-2 in hTP binding assay using HEK293 cell membranes


Bioorg Med Chem Lett 15: 1749-53 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.055
BindingDB Entry DOI: 10.7270/Q20P0ZHT
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50319482
PNG
(CHEMBL1082939 | rac-{3-[2-(3,5-Dimethyl-isoxazol-4...)
Show SMILES Cc1noc(C)c1CN1C(c2ccccc2S1(=O)=O)c1cn(CC(O)=O)c2ccccc12
Show InChI InChI=1S/C23H21N3O5S/c1-14-18(15(2)31-24-14)12-26-23(17-8-4-6-10-21(17)32(26,29)30)19-11-25(13-22(27)28)20-9-5-3-7-16(19)20/h3-11,23H,12-13H2,1-2H3,(H,27,28)
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18n/an/an/an/an/an/an/an/a



Athersys, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay


Bioorg Med Chem Lett 20: 3287-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.046
BindingDB Entry DOI: 10.7270/Q26973QW
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50162894
PNG
(CHEMBL361972 | [2-(4-Fluoro-benzenesulfonylamino)-...)
Show SMILES OC(=O)CN1C2CCCCCC2c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc12
Show InChI InChI=1S/C21H23FN2O4S/c22-14-6-9-16(10-7-14)29(27,28)23-15-8-11-20-18(12-15)17-4-2-1-3-5-19(17)24(20)13-21(25)26/h6-12,17,19,23H,1-5,13H2,(H,25,26)
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20n/an/an/an/an/an/an/an/a



Athersys, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound for PGD2-mediated receptor activation in a fluorescence assay that measures changes in intracellular calcium


Bioorg Med Chem Lett 15: 1749-53 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.055
BindingDB Entry DOI: 10.7270/Q20P0ZHT
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50319495
PNG
(CHEMBL1082610 | rac-{3-[2-(3,5-Dimethyl-isoxazol-4...)
Show SMILES Cc1noc(C)c1CN1C(CCS1(=O)=O)c1c(C)n(CC(O)=O)c2ccccc12
Show InChI InChI=1S/C20H23N3O5S/c1-12-16(14(3)28-21-12)10-23-18(8-9-29(23,26)27)20-13(2)22(11-19(24)25)17-7-5-4-6-15(17)20/h4-7,18H,8-11H2,1-3H3,(H,24,25)
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23n/an/an/an/an/an/an/an/a



Athersys, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay


Bioorg Med Chem Lett 20: 3287-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.046
BindingDB Entry DOI: 10.7270/Q26973QW
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50319486
PNG
(CHEMBL1084893 | rac-{3-[2-(3,5-Dimethyl-isoxazol-4...)
Show SMILES Cc1noc(C)c1CN1C(c2ccccc2S1(=O)=O)c1c(C)n(CC(O)=O)c2ccccc12
Show InChI InChI=1S/C24H23N3O5S/c1-14-19(16(3)32-25-14)12-27-24(18-9-5-7-11-21(18)33(27,30)31)23-15(2)26(13-22(28)29)20-10-6-4-8-17(20)23/h4-11,24H,12-13H2,1-3H3,(H,28,29)
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28n/an/an/an/an/an/an/an/a



Athersys, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human prostaglandin D2 receptor assessed as inhibition of PGD2-induced receptor activation by cell based FLIPR assay


Bioorg Med Chem Lett 20: 3287-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.046
BindingDB Entry DOI: 10.7270/Q26973QW
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50319490
PNG
(CHEMBL1084903 | rac-{3-[1,1-Dioxo-2-(2-phenoxy-eth...)
Show SMILES Cc1c(C2N(CCOc3ccccc3)S(=O)(=O)c3ccccc23)c2ccccc2n1CC(O)=O
Show InChI InChI=1S/C26H24N2O5S/c1-18-25(20-11-5-7-13-22(20)27(18)17-24(29)30)26-21-12-6-8-14-23(21)34(31,32)28(26)15-16-33-19-9-3-2-4-10-19/h2-14,26H,15-17H2,1H3,(H,29,30)
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29n/an/an/an/an/an/an/an/a



Athersys, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay


Bioorg Med Chem Lett 20: 3287-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.046
BindingDB Entry DOI: 10.7270/Q26973QW
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50162917
PNG
(CHEMBL360288 | [6-(4-Fluoro-benzenesulfonylamino)-...)
Show SMILES OC(=O)Cn1c2CCCCc2c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc12
Show InChI InChI=1S/C20H19FN2O4S/c21-13-5-8-15(9-6-13)28(26,27)22-14-7-10-19-17(11-14)16-3-1-2-4-18(16)23(19)12-20(24)25/h5-11,22H,1-4,12H2,(H,24,25)
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30n/an/an/an/an/an/an/an/a



Athersys, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound for binding of PGD-2 to CRTH-2 in hCRTH-2 binding assay using HEK293 cell membranes


Bioorg Med Chem Lett 15: 1749-53 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.055
BindingDB Entry DOI: 10.7270/Q20P0ZHT
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50361647
PNG
(CHEMBL1940244)
Show SMILES CC(C)n1cc(C(=O)c2cncc(NCCc3cccnc3)n2)c2c(N)ncnc12
Show InChI InChI=1S/C21H22N8O/c1-13(2)29-11-15(18-20(22)26-12-27-21(18)29)19(30)16-9-24-10-17(28-16)25-7-5-14-4-3-6-23-8-14/h3-4,6,8-13H,5,7H2,1-2H3,(H,25,28)(H2,22,26,27)
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35n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human H460 cells after 2 hrs by ELISA


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50319491
PNG
(CHEMBL1083446 | rac-(3-{2-[2-(4-Chloro-phenoxy)-et...)
Show SMILES Cc1c(C2N(CCOc3ccc(Cl)cc3)S(=O)(=O)c3ccccc23)c2ccccc2n1CC(O)=O
Show InChI InChI=1S/C26H23ClN2O5S/c1-17-25(20-6-2-4-8-22(20)28(17)16-24(30)31)26-21-7-3-5-9-23(21)35(32,33)29(26)14-15-34-19-12-10-18(27)11-13-19/h2-13,26H,14-16H2,1H3,(H,30,31)
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35n/an/an/an/an/an/an/an/a



Athersys, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay


Bioorg Med Chem Lett 20: 3287-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.046
BindingDB Entry DOI: 10.7270/Q26973QW
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50319494
PNG
(CHEMBL1085069 | rac-{3-[2-(3,5-Dimethyl-isoxazol-4...)
Show SMILES Cc1noc(C)c1CN1C(C)(c2ccccc2S1(=O)=O)c1c(C)n(CC(O)=O)c2ccccc12
Show InChI InChI=1S/C25H25N3O5S/c1-15-19(17(3)33-26-15)13-28-25(4,20-10-6-8-12-22(20)34(28,31)32)24-16(2)27(14-23(29)30)21-11-7-5-9-18(21)24/h5-12H,13-14H2,1-4H3,(H,29,30)
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38n/an/an/an/an/an/an/an/a



Athersys, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay


Bioorg Med Chem Lett 20: 3287-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.046
BindingDB Entry DOI: 10.7270/Q26973QW
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50162891
PNG
(CHEMBL179980 | [6-(4-Fluoro-benzenesulfonylamino)-...)
Show SMILES OC(=O)Cn1c2CCC(Cc2c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc12)c1ccccc1
Show InChI InChI=1S/C26H23FN2O4S/c27-19-7-10-21(11-8-19)34(32,33)28-20-9-13-25-23(15-20)22-14-18(17-4-2-1-3-5-17)6-12-24(22)29(25)16-26(30)31/h1-5,7-11,13,15,18,28H,6,12,14,16H2,(H,30,31)
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50n/an/an/an/an/an/an/an/a



Athersys, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound for PGD2-mediated receptor activation in a fluorescence assay that measures changes in intracellular calcium


Bioorg Med Chem Lett 15: 1749-53 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.055
BindingDB Entry DOI: 10.7270/Q20P0ZHT
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50361646
PNG
(CHEMBL1940243)
Show SMILES CNc1cncc(n1)C(=O)c1cn(C(C)C)c2ncnc(N)c12
Show InChI InChI=1S/C15H17N7O/c1-8(2)22-6-9(12-14(16)19-7-20-15(12)22)13(23)10-4-18-5-11(17-3)21-10/h4-8H,1-3H3,(H,17,21)(H2,16,19,20)
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100n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human H460 cells after 2 hrs by ELISA


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50361652
PNG
(CHEMBL1940250)
Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc12 |r|
Show InChI InChI=1S/C24H25FN8O/c1-13(2)33-11-16(20-23(26)29-12-30-24(20)33)22(34)18-9-27-10-19(32-18)31-17-7-8-28-21(17)14-3-5-15(25)6-4-14/h3-6,9-13,17,21,28H,7-8H2,1-2H3,(H,31,32)(H2,26,29,30)/t17-,21-/m1/s1
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100n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged AKT1 using 5FAM-GRPRTSSFAEGCONH2 as substrate by fluorescence based assay


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50361653
PNG
(CHEMBL1940245)
Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCC[C@@H]3c3ccccc3)n2)c2c(N)ncnc12 |r|
Show InChI InChI=1S/C25H27N7O/c1-15(2)32-13-18(22-24(26)28-14-29-25(22)32)23(33)20-11-27-12-21(31-20)30-19-10-6-9-17(19)16-7-4-3-5-8-16/h3-5,7-8,11-15,17,19H,6,9-10H2,1-2H3,(H,30,31)(H2,26,28,29)/t17-,19-/m1/s1
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130n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha after 30 mins by fluorescence polarization assay


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50361642
PNG
(CHEMBL1940251)
Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN(C=O)[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc12 |r|
Show InChI InChI=1S/C25H25FN8O2/c1-14(2)34-11-17(21-24(27)29-12-30-25(21)34)23(36)19-9-28-10-20(32-19)31-18-7-8-33(13-35)22(18)15-3-5-16(26)6-4-15/h3-6,9-14,18,22H,7-8H2,1-2H3,(H,31,32)(H2,27,29,30)/t18-,22-/m1/s1
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130n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha after 30 mins by fluorescence polarization assay


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50361652
PNG
(CHEMBL1940250)
Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc12 |r|
Show InChI InChI=1S/C24H25FN8O/c1-13(2)33-11-16(20-23(26)29-12-30-24(20)33)22(34)18-9-27-10-19(32-18)31-17-7-8-28-21(17)14-3-5-15(25)6-4-14/h3-6,9-13,17,21,28H,7-8H2,1-2H3,(H,31,32)(H2,26,29,30)/t17-,21-/m1/s1
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150n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha after 30 mins by fluorescence polarization assay


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50162896
PNG
(CHEMBL369330 | [3-tert-Butyl-6-(4-fluoro-benzenesu...)
Show SMILES CC(C)(C)C1CCc2c(C1)c1cc(NS(=O)(=O)c3ccc(F)cc3)ccc1n2CC(O)=O
Show InChI InChI=1S/C24H27FN2O4S/c1-24(2,3)15-4-10-21-19(12-15)20-13-17(7-11-22(20)27(21)14-23(28)29)26-32(30,31)18-8-5-16(25)6-9-18/h5-9,11,13,15,26H,4,10,12,14H2,1-3H3,(H,28,29)
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150n/an/an/an/an/an/an/an/a



Athersys, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound for PGD2-mediated receptor activation in a fluorescence assay that measures changes in intracellular calcium


Bioorg Med Chem Lett 15: 1749-53 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.055
BindingDB Entry DOI: 10.7270/Q20P0ZHT
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50361642
PNG
(CHEMBL1940251)
Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN(C=O)[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc12 |r|
Show InChI InChI=1S/C25H25FN8O2/c1-14(2)34-11-17(21-24(27)29-12-30-25(21)34)23(36)19-9-28-10-20(32-19)31-18-7-8-33(13-35)22(18)15-3-5-16(26)6-4-15/h3-6,9-14,18,22H,7-8H2,1-2H3,(H,31,32)(H2,27,29,30)/t18-,22-/m1/s1
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170n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged AKT1 using 5FAM-GRPRTSSFAEGCONH2 as substrate by fluorescence based assay


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50162901
PNG
(CHEMBL180733 | [5-(4-Fluoro-benzenesulfonylamino)-...)
Show SMILES OC(=O)Cn1c2CCCc2c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc12
Show InChI InChI=1S/C19H17FN2O4S/c20-12-4-7-14(8-5-12)27(25,26)21-13-6-9-18-16(10-13)15-2-1-3-17(15)22(18)11-19(23)24/h4-10,21H,1-3,11H2,(H,23,24)
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200n/an/an/an/an/an/an/an/a



Athersys, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound for PGD2-mediated receptor activation in a fluorescence assay that measures changes in intracellular calcium


Bioorg Med Chem Lett 15: 1749-53 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.055
BindingDB Entry DOI: 10.7270/Q20P0ZHT
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50361648
PNG
(CHEMBL1940246)
Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc12 |r|
Show InChI InChI=1S/C25H26FN7O/c1-14(2)33-12-18(22-24(27)29-13-30-25(22)33)23(34)20-10-28-11-21(32-20)31-19-5-3-4-17(19)15-6-8-16(26)9-7-15/h6-14,17,19H,3-5H2,1-2H3,(H,31,32)(H2,27,29,30)/t17-,19-/m1/s1
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210n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged AKT1 using 5FAM-GRPRTSSFAEGCONH2 as substrate by fluorescence based assay


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50319489
PNG
(CHEMBL1084902 | rac-[3-(1,1-Dioxo-2-phenethyl-2,3-...)
Show SMILES Cc1c(C2N(CCc3ccccc3)S(=O)(=O)c3ccccc23)c2ccccc2n1CC(O)=O
Show InChI InChI=1S/C26H24N2O4S/c1-18-25(20-11-5-7-13-22(20)27(18)17-24(29)30)26-21-12-6-8-14-23(21)33(31,32)28(26)16-15-19-9-3-2-4-10-19/h2-14,26H,15-17H2,1H3,(H,29,30)
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220n/an/an/an/an/an/an/an/a



Athersys, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay


Bioorg Med Chem Lett 20: 3287-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.046
BindingDB Entry DOI: 10.7270/Q26973QW
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50361650
PNG
(CHEMBL1940248)
Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCO[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc12 |r|
Show InChI InChI=1S/C24H24FN7O2/c1-13(2)32-11-16(20-23(26)28-12-29-24(20)32)21(33)18-9-27-10-19(31-18)30-17-7-8-34-22(17)14-3-5-15(25)6-4-14/h3-6,9-13,17,22H,7-8H2,1-2H3,(H,30,31)(H2,26,28,29)/t17-,22-/m1/s1
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230n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged AKT1 using 5FAM-GRPRTSSFAEGCONH2 as substrate by fluorescence based assay


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50162897
PNG
(3-[6-(4-Fluoro-benzenesulfonylamino)-1,2,3,4-tetra...)
Show SMILES OC(=O)CCn1c2CCCCc2c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc12
Show InChI InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h5-10,13,23H,1-4,11-12H2,(H,25,26)
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250n/an/an/an/an/an/an/an/a



Athersys, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against CRTH-2 in hCRTH-2 binding assay using HEK293 cell membranes


Bioorg Med Chem Lett 15: 1749-53 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.055
BindingDB Entry DOI: 10.7270/Q20P0ZHT
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50361647
PNG
(CHEMBL1940244)
Show SMILES CC(C)n1cc(C(=O)c2cncc(NCCc3cccnc3)n2)c2c(N)ncnc12
Show InChI InChI=1S/C21H22N8O/c1-13(2)29-11-15(18-20(22)26-12-27-21(18)29)19(30)16-9-24-10-17(28-16)25-7-5-14-4-3-6-23-8-14/h3-4,6,8-13H,5,7H2,1-2H3,(H,25,28)(H2,22,26,27)
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250n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha after 30 mins by fluorescence polarization assay


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50162897
PNG
(3-[6-(4-Fluoro-benzenesulfonylamino)-1,2,3,4-tetra...)
Show SMILES OC(=O)CCn1c2CCCCc2c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc12
Show InChI InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h5-10,13,23H,1-4,11-12H2,(H,25,26)
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250n/an/an/an/an/an/an/an/a



Athersys, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound for binding of PGD-2 to CRTH-2 in hCRTH-2 binding assay using HEK293 cell membranes


Bioorg Med Chem Lett 15: 1749-53 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.055
BindingDB Entry DOI: 10.7270/Q20P0ZHT
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50361649
PNG
(CHEMBL1938415)
Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3COC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc12 |r|
Show InChI InChI=1S/C24H24FN7O2/c1-13(2)32-9-16(21-23(26)28-12-29-24(21)32)22(33)18-7-27-8-20(30-18)31-19-11-34-10-17(19)14-3-5-15(25)6-4-14/h3-9,12-13,17,19H,10-11H2,1-2H3,(H,30,31)(H2,26,28,29)/t17-,19-/m1/s1
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260n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged AKT1 using 5FAM-GRPRTSSFAEGCONH2 as substrate by fluorescence based assay


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50161746
PNG
((R)-3-(3-(4-fluorophenylsulfonamido)-1,2,3,4-tetra...)
Show SMILES OC(=O)CCn1c2CC[C@H](Cc2c2ccccc12)NS(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1
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290n/an/an/an/an/an/an/an/a



Athersys, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound for PGD2-mediated receptor activation in a fluorescence assay that measures changes in intracellular calcium


Bioorg Med Chem Lett 15: 1749-53 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.055
BindingDB Entry DOI: 10.7270/Q20P0ZHT
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50161746
PNG
((R)-3-(3-(4-fluorophenylsulfonamido)-1,2,3,4-tetra...)
Show SMILES OC(=O)CCn1c2CC[C@H](Cc2c2ccccc12)NS(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1
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290n/an/an/an/an/an/an/an/a



Athersys, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound for binding of PGD-2 to CRTH-2 in hCRTH-2 binding assay using HEK293 cell membranes


Bioorg Med Chem Lett 15: 1749-53 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.055
BindingDB Entry DOI: 10.7270/Q20P0ZHT
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50361648
PNG
(CHEMBL1940246)
Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc12 |r|
Show InChI InChI=1S/C25H26FN7O/c1-14(2)33-12-18(22-24(27)29-13-30-25(22)33)23(34)20-10-28-11-21(32-20)31-19-5-3-4-17(19)15-6-8-16(26)9-7-15/h6-14,17,19H,3-5H2,1-2H3,(H,31,32)(H2,27,29,30)/t17-,19-/m1/s1
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320n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha after 30 mins by fluorescence polarization assay


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50161746
PNG
((R)-3-(3-(4-fluorophenylsulfonamido)-1,2,3,4-tetra...)
Show SMILES OC(=O)CCn1c2CC[C@H](Cc2c2ccccc12)NS(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1
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340n/an/an/an/an/an/an/an/a



Athersys, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound for PGD2-mediated receptor activation in a fluorescence assay that measures changes in intracellular calcium


Bioorg Med Chem Lett 15: 1749-53 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.055
BindingDB Entry DOI: 10.7270/Q20P0ZHT
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50361643
PNG
(CHEMBL1940252)
Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN([C@@H]3c3ccc(F)cc3)C(C)=O)n2)c2c(N)ncnc12 |r|
Show InChI InChI=1S/C26H27FN8O2/c1-14(2)35-12-18(22-25(28)30-13-31-26(22)35)24(37)20-10-29-11-21(33-20)32-19-8-9-34(15(3)36)23(19)16-4-6-17(27)7-5-16/h4-7,10-14,19,23H,8-9H2,1-3H3,(H,32,33)(H2,28,30,31)/t19-,23-/m1/s1
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360n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged AKT1 using 5FAM-GRPRTSSFAEGCONH2 as substrate by fluorescence based assay


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50361651
PNG
(CHEMBL1940249)
Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CNC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc12 |r|
Show InChI InChI=1S/C24H25FN8O/c1-13(2)33-11-17(21-23(26)29-12-30-24(21)33)22(34)19-9-28-10-20(32-19)31-18-8-27-7-16(18)14-3-5-15(25)6-4-14/h3-6,9-13,16,18,27H,7-8H2,1-2H3,(H,31,32)(H2,26,29,30)/t16-,18-/m1/s1
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370n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha after 30 mins by fluorescence polarization assay


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50361650
PNG
(CHEMBL1940248)
Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCO[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc12 |r|
Show InChI InChI=1S/C24H24FN7O2/c1-13(2)32-11-16(20-23(26)28-12-29-24(20)32)21(33)18-9-27-10-19(31-18)30-17-7-8-34-22(17)14-3-5-15(25)6-4-14/h3-6,9-13,17,22H,7-8H2,1-2H3,(H,30,31)(H2,26,28,29)/t17-,22-/m1/s1
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430n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha after 30 mins by fluorescence polarization assay


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50319477
PNG
(CHEMBL1086341 | rac-[3-(1,1-Dioxo-2,3-dihydro-1H-1...)
Show SMILES Cc1c(C2NS(=O)(=O)c3ccccc23)c2cc(F)ccc2n1CC(O)=O
Show InChI InChI=1S/C18H15FN2O4S/c1-10-17(18-12-4-2-3-5-15(12)26(24,25)20-18)13-8-11(19)6-7-14(13)21(10)9-16(22)23/h2-8,18,20H,9H2,1H3,(H,22,23)
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430n/an/an/an/an/an/an/an/a



Athersys, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay


Bioorg Med Chem Lett 20: 3287-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.046
BindingDB Entry DOI: 10.7270/Q26973QW
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50319485
PNG
(CHEMBL1085645 | rac-[3-(1,1-Dioxo-2-phenyl-2,3-dih...)
Show SMILES Cc1c(C2N(c3ccccc3)S(=O)(=O)c3ccccc23)c2ccccc2n1CC(O)=O
Show InChI InChI=1S/C24H20N2O4S/c1-16-23(18-11-5-7-13-20(18)25(16)15-22(27)28)24-19-12-6-8-14-21(19)31(29,30)26(24)17-9-3-2-4-10-17/h2-14,24H,15H2,1H3,(H,27,28)
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480n/an/an/an/an/an/an/an/a



Athersys, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay


Bioorg Med Chem Lett 20: 3287-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.046
BindingDB Entry DOI: 10.7270/Q26973QW
More data for this
Ligand-Target Pair
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