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Compile Data Set for Download or QSAR

Found 649 hits with Last Name = 'romeril' and Initial = 'sp'   
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
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM50396540
PNG
(CHEMBL2171143)
Show SMILES Cc1ccccc1CC(=O)N1CCc2cc(ccc12)-c1cn(C)c2ncnc(N)c12
Show InChI InChI=1S/C24H23N5O/c1-15-5-3-4-6-16(15)12-21(30)29-10-9-18-11-17(7-8-20(18)29)19-13-28(2)24-22(19)23(25)26-14-27-24/h3-8,11,13-14H,9-10,12H2,1-2H3,(H2,25,26,27)
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n/an/a 0.200n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation


J Med Chem 55: 7193-207 (2012)


Article DOI: 10.1021/jm300713s
BindingDB Entry DOI: 10.7270/Q2222VWP
More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM50396542
PNG
(CHEMBL2171141)
Show SMILES Cn1cc(-c2ccc3N(CCc3c2)C(=O)Cc2cccc(F)c2)c2c(N)ncnc12
Show InChI InChI=1S/C23H20FN5O/c1-28-12-18(21-22(25)26-13-27-23(21)28)15-5-6-19-16(11-15)7-8-29(19)20(30)10-14-3-2-4-17(24)9-14/h2-6,9,11-13H,7-8,10H2,1H3,(H2,25,26,27)
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation


J Med Chem 55: 7193-207 (2012)


Article DOI: 10.1021/jm300713s
BindingDB Entry DOI: 10.7270/Q2222VWP
More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM50396532
PNG
(CHEMBL2171126)
Show SMILES Cn1cc(-c2ccc3N(CCc3c2)C(=O)Cc2cc(F)cc(F)c2F)c2c(N)ncnc12
Show InChI InChI=1S/C23H18F3N5O/c1-30-10-16(20-22(27)28-11-29-23(20)30)12-2-3-18-13(6-12)4-5-31(18)19(32)8-14-7-15(24)9-17(25)21(14)26/h2-3,6-7,9-11H,4-5,8H2,1H3,(H2,27,28,29)
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation


J Med Chem 55: 7193-207 (2012)


Article DOI: 10.1021/jm300713s
BindingDB Entry DOI: 10.7270/Q2222VWP
More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM50396536
PNG
(CHEMBL2171122)
Show SMILES Cn1cc(-c2ccc3N(CCc3c2)C(=O)Cc2cccc(Cl)c2)c2c(N)ncnc12
Show InChI InChI=1S/C23H20ClN5O/c1-28-12-18(21-22(25)26-13-27-23(21)28)15-5-6-19-16(11-15)7-8-29(19)20(30)10-14-3-2-4-17(24)9-14/h2-6,9,11-13H,7-8,10H2,1H3,(H2,25,26,27)
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation


J Med Chem 55: 7193-207 (2012)


Article DOI: 10.1021/jm300713s
BindingDB Entry DOI: 10.7270/Q2222VWP
More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM50396539
PNG
(CHEMBL2171144)
Show SMILES Cc1cccc(CC(=O)N2CCc3cc(ccc23)-c2cn(C)c3ncnc(N)c23)c1
Show InChI InChI=1S/C24H23N5O/c1-15-4-3-5-16(10-15)11-21(30)29-9-8-18-12-17(6-7-20(18)29)19-13-28(2)24-22(19)23(25)26-14-27-24/h3-7,10,12-14H,8-9,11H2,1-2H3,(H2,25,26,27)
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation


J Med Chem 55: 7193-207 (2012)


Article DOI: 10.1021/jm300713s
BindingDB Entry DOI: 10.7270/Q2222VWP
More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM50396533
PNG
(CHEMBL2171125)
Show SMILES Cn1cc(-c2ccc3N(CCc3c2)C(=O)Cc2cc(F)cc(c2)C(F)(F)F)c2c(N)ncnc12
Show InChI InChI=1S/C24H19F4N5O/c1-32-11-18(21-22(29)30-12-31-23(21)32)14-2-3-19-15(9-14)4-5-33(19)20(34)8-13-6-16(24(26,27)28)10-17(25)7-13/h2-3,6-7,9-12H,4-5,8H2,1H3,(H2,29,30,31)
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n/an/a 0.300n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation


J Med Chem 55: 7193-207 (2012)


Article DOI: 10.1021/jm300713s
BindingDB Entry DOI: 10.7270/Q2222VWP
More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM50396534
PNG
(CHEMBL2171124)
Show SMILES Cn1cc(-c2ccc3N(CCc3c2)C(=O)Cc2cccc(c2)C(F)(F)F)c2c(N)ncnc12
Show InChI InChI=1S/C24H20F3N5O/c1-31-12-18(21-22(28)29-13-30-23(21)31)15-5-6-19-16(11-15)7-8-32(19)20(33)10-14-3-2-4-17(9-14)24(25,26)27/h2-6,9,11-13H,7-8,10H2,1H3,(H2,28,29,30)
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged PERK cytoplasmic domain (536 to 1116) (unknown origin) assessed as biotinylated His6-tagged EIF2alpha phosphorylation preinc...


ACS Med Chem Lett 4: 964-8 (2013)


Article DOI: 10.1021/ml400228e
BindingDB Entry DOI: 10.7270/Q24X597X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM50396544
PNG
(CHEMBL2171139)
Show SMILES Cn1cc(-c2ccc3N(CCc3c2)C(=O)Cc2cc(F)ccc2F)c2c(N)ncnc12
Show InChI InChI=1S/C23H19F2N5O/c1-29-11-17(21-22(26)27-12-28-23(21)29)13-2-5-19-14(8-13)6-7-30(19)20(31)10-15-9-16(24)3-4-18(15)25/h2-5,8-9,11-12H,6-7,10H2,1H3,(H2,26,27,28)
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation


J Med Chem 55: 7193-207 (2012)


Article DOI: 10.1021/jm300713s
BindingDB Entry DOI: 10.7270/Q2222VWP
More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM50396534
PNG
(CHEMBL2171124)
Show SMILES Cn1cc(-c2ccc3N(CCc3c2)C(=O)Cc2cccc(c2)C(F)(F)F)c2c(N)ncnc12
Show InChI InChI=1S/C24H20F3N5O/c1-31-12-18(21-22(28)29-13-30-23(21)31)15-5-6-19-16(11-15)7-8-32(19)20(33)10-14-3-2-4-17(9-14)24(25,26)27/h2-6,9,11-13H,7-8,10H2,1H3,(H2,28,29,30)
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation


J Med Chem 55: 7193-207 (2012)


Article DOI: 10.1021/jm300713s
BindingDB Entry DOI: 10.7270/Q2222VWP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM50442162
PNG
(CHEMBL2441342)
Show SMILES Cn1cc(-c2ccc3N(CCc3c2F)C(=O)Cc2cccc(n2)C(F)(F)F)c2c(N)ncnc12
Show InChI InChI=1S/C23H18F4N6O/c1-32-10-15(19-21(28)29-11-30-22(19)32)13-5-6-16-14(20(13)24)7-8-33(16)18(34)9-12-3-2-4-17(31-12)23(25,26)27/h2-6,10-11H,7-9H2,1H3,(H2,28,29,30)
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged PERK cytoplasmic domain (536 to 1116) (unknown origin) assessed as biotinylated His6-tagged EIF2alpha phosphorylation preinc...


ACS Med Chem Lett 4: 964-8 (2013)


Article DOI: 10.1021/ml400228e
BindingDB Entry DOI: 10.7270/Q24X597X
More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM50442165
PNG
(CHEMBL2441341)
Show SMILES Cn1cc(-c2ccc3N(CCc3c2)C(=O)Cc2cccc(n2)C(F)(F)F)c2c(N)ncnc12
Show InChI InChI=1S/C23H19F3N6O/c1-31-11-16(20-21(27)28-12-29-22(20)31)13-5-6-17-14(9-13)7-8-32(17)19(33)10-15-3-2-4-18(30-15)23(24,25)26/h2-6,9,11-12H,7-8,10H2,1H3,(H2,27,28,29)
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged PERK cytoplasmic domain (536 to 1116) (unknown origin) assessed as biotinylated His6-tagged EIF2alpha phosphorylation preinc...


ACS Med Chem Lett 4: 964-8 (2013)


Article DOI: 10.1021/ml400228e
BindingDB Entry DOI: 10.7270/Q24X597X
More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM50396535
PNG
(CHEMBL2171123)
Show SMILES COc1cccc(CC(=O)N2CCc3cc(ccc23)-c2cn(C)c3ncnc(N)c23)c1
Show InChI InChI=1S/C24H23N5O2/c1-28-13-19(22-23(25)26-14-27-24(22)28)16-6-7-20-17(12-16)8-9-29(20)21(30)11-15-4-3-5-18(10-15)31-2/h3-7,10,12-14H,8-9,11H2,1-2H3,(H2,25,26,27)
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation


J Med Chem 55: 7193-207 (2012)


Article DOI: 10.1021/jm300713s
BindingDB Entry DOI: 10.7270/Q2222VWP
More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM50396548
PNG
(CHEMBL2171135)
Show SMILES Nc1ncnc2scc(-c3ccc4N(CCc4c3)C(=O)Cc3cc(F)ccc3F)c12
Show InChI InChI=1S/C22H16F2N4OS/c23-15-2-3-17(24)14(8-15)9-19(29)28-6-5-13-7-12(1-4-18(13)28)16-10-30-22-20(16)21(25)26-11-27-22/h1-4,7-8,10-11H,5-6,9H2,(H2,25,26,27)
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation


J Med Chem 55: 7193-207 (2012)


Article DOI: 10.1021/jm300713s
BindingDB Entry DOI: 10.7270/Q2222VWP
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50341250
PNG
(CHEMBL1765751 | N-{(3R,5R)-1-[2-Amino-6-(3-amino-1...)
Show SMILES C[C@@H]1C[C@H](CN(C1)c1cc(nc(N)n1)-c1ccc2c(N)n[nH]c2c1)N(C)C(=O)CC(C)(C)C |r|
Show InChI InChI=1S/C24H34N8O/c1-14-8-16(31(5)21(33)11-24(2,3)4)13-32(12-14)20-10-18(27-23(26)28-20)15-6-7-17-19(9-15)29-30-22(17)25/h6-7,9-10,14,16H,8,11-13H2,1-5H3,(H3,25,29,30)(H2,26,27,28)/t14-,16-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM50396543
PNG
(CHEMBL2171140)
Show SMILES Cn1cc(-c2ccc3N(CCc3c2)C(=O)Cc2ccccc2F)c2c(N)ncnc12
Show InChI InChI=1S/C23H20FN5O/c1-28-12-17(21-22(25)26-13-27-23(21)28)14-6-7-19-16(10-14)8-9-29(19)20(30)11-15-4-2-3-5-18(15)24/h2-7,10,12-13H,8-9,11H2,1H3,(H2,25,26,27)
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation


J Med Chem 55: 7193-207 (2012)


Article DOI: 10.1021/jm300713s
BindingDB Entry DOI: 10.7270/Q2222VWP
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50341249
PNG
(1,1-Dimethylethyl{(3R,5R)-1-[2-Amino-6-(3-amino-1H...)
Show SMILES CNc1nc(cc(n1)-c1ccc2c(N)n[nH]c2c1)N1C[C@H](C)C[C@H](C1)N(C)C(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C24H34N8O2/c1-14-9-16(31(6)23(33)34-24(2,3)4)13-32(12-14)20-11-18(27-22(26-5)28-20)15-7-8-17-19(10-15)29-30-21(17)25/h7-8,10-11,14,16H,9,12-13H2,1-6H3,(H3,25,29,30)(H,26,27,28)/t14-,16-/m1/s1
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n/an/a 0.794n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM50442166
PNG
(CHEMBL2441340)
Show SMILES Cc1cccc(CC(=O)N2CCc3c2ccc(-c2cn(C)c4ncnc(N)c24)c3F)n1
Show InChI InChI=1S/C23H21FN6O/c1-13-4-3-5-14(28-13)10-19(31)30-9-8-16-18(30)7-6-15(21(16)24)17-11-29(2)23-20(17)22(25)26-12-27-23/h3-7,11-12H,8-10H2,1-2H3,(H2,25,26,27)
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged PERK cytoplasmic domain (536 to 1116) (unknown origin) assessed as biotinylated His6-tagged EIF2alpha phosphorylation preinc...


ACS Med Chem Lett 4: 964-8 (2013)


Article DOI: 10.1021/ml400228e
BindingDB Entry DOI: 10.7270/Q24X597X
More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM50396537
PNG
(CHEMBL2171121)
Show SMILES Cn1cc(-c2ccc3N(CCc3c2)C(=O)Cc2ccccc2Cl)c2c(N)ncnc12
Show InChI InChI=1S/C23H20ClN5O/c1-28-12-17(21-22(25)26-13-27-23(21)28)14-6-7-19-16(10-14)8-9-29(19)20(30)11-15-4-2-3-5-18(15)24/h2-7,10,12-13H,8-9,11H2,1H3,(H2,25,26,27)
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation


J Med Chem 55: 7193-207 (2012)


Article DOI: 10.1021/jm300713s
BindingDB Entry DOI: 10.7270/Q2222VWP
More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM50396550
PNG
(CHEMBL2171131)
Show SMILES Nc1ncc(-c2cn[nH]c2)c2scc(-c3ccc4N(CCc4c3)C(=O)Cc3ccccc3)c12
Show InChI InChI=1S/C26H21N5OS/c27-26-24-21(15-33-25(24)20(14-28-26)19-12-29-30-13-19)17-6-7-22-18(11-17)8-9-31(22)23(32)10-16-4-2-1-3-5-16/h1-7,11-15H,8-10H2,(H2,27,28)(H,29,30)
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation


J Med Chem 55: 7193-207 (2012)


Article DOI: 10.1021/jm300713s
BindingDB Entry DOI: 10.7270/Q2222VWP
More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM50396552
PNG
(CHEMBL2171129)
Show SMILES Nc1ncc(-c2ccncc2)c2scc(-c3ccc4N(CCc4c3)C(=O)Cc3ccccc3)c12
Show InChI InChI=1S/C28H22N4OS/c29-28-26-23(17-34-27(26)22(16-31-28)19-8-11-30-12-9-19)20-6-7-24-21(15-20)10-13-32(24)25(33)14-18-4-2-1-3-5-18/h1-9,11-12,15-17H,10,13-14H2,(H2,29,31)
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation


J Med Chem 55: 7193-207 (2012)


Article DOI: 10.1021/jm300713s
BindingDB Entry DOI: 10.7270/Q2222VWP
More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM50396531
PNG
(CHEMBL2171132)
Show SMILES Cn1cc(cn1)-c1cnc(N)c2c(csc12)-c1ccc2N(CCc2c1)C(=O)Cc1ccccc1
Show InChI InChI=1S/C27H23N5OS/c1-31-15-20(13-30-31)21-14-29-27(28)25-22(16-34-26(21)25)18-7-8-23-19(12-18)9-10-32(23)24(33)11-17-5-3-2-4-6-17/h2-8,12-16H,9-11H2,1H3,(H2,28,29)
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation


J Med Chem 55: 7193-207 (2012)


Article DOI: 10.1021/jm300713s
BindingDB Entry DOI: 10.7270/Q2222VWP
More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM50396541
PNG
(CHEMBL2171142)
Show SMILES Cn1cc(-c2ccc3N(CCc3c2)C(=O)Cc2ccc(F)cc2)c2c(N)ncnc12
Show InChI InChI=1S/C23H20FN5O/c1-28-12-18(21-22(25)26-13-27-23(21)28)15-4-7-19-16(11-15)8-9-29(19)20(30)10-14-2-5-17(24)6-3-14/h2-7,11-13H,8-10H2,1H3,(H2,25,26,27)
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation


J Med Chem 55: 7193-207 (2012)


Article DOI: 10.1021/jm300713s
BindingDB Entry DOI: 10.7270/Q2222VWP
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50341241
PNG
((3S,6R)-1-[6-(3-Amino-1H-indazol-6-yl)-2-(methylam...)
Show SMILES CNc1nc(cc(n1)-c1ccc2c(N)n[nH]c2c1)N1C[C@H](CC[C@H]1C)C(=O)Nc1ccccc1 |r|
Show InChI InChI=1S/C25H28N8O/c1-15-8-9-17(24(34)28-18-6-4-3-5-7-18)14-33(15)22-13-20(29-25(27-2)30-22)16-10-11-19-21(12-16)31-32-23(19)26/h3-7,10-13,15,17H,8-9,14H2,1-2H3,(H,28,34)(H3,26,31,32)(H,27,29,30)/t15-,17+/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM50442164
PNG
(CHEMBL2441345)
Show SMILES Cc1cc(C)n(CC(=O)N2CCc3cc(ccc23)-c2cn(C)c3ncnc(N)c23)n1
Show InChI InChI=1S/C22H23N7O/c1-13-8-14(2)29(26-13)11-19(30)28-7-6-16-9-15(4-5-18(16)28)17-10-27(3)22-20(17)21(23)24-12-25-22/h4-5,8-10,12H,6-7,11H2,1-3H3,(H2,23,24,25)
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged PERK cytoplasmic domain (536 to 1116) (unknown origin) assessed as biotinylated His6-tagged EIF2alpha phosphorylation preinc...


ACS Med Chem Lett 4: 964-8 (2013)


Article DOI: 10.1021/ml400228e
BindingDB Entry DOI: 10.7270/Q24X597X
More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM50396551
PNG
(CHEMBL2171130)
Show SMILES Nc1ncc(C2CCNCC2)c2scc(-c3ccc4N(CCc4c3)C(=O)Cc3ccccc3)c12
Show InChI InChI=1S/C28H28N4OS/c29-28-26-23(17-34-27(26)22(16-31-28)19-8-11-30-12-9-19)20-6-7-24-21(15-20)10-13-32(24)25(33)14-18-4-2-1-3-5-18/h1-7,15-17,19,30H,8-14H2,(H2,29,31)
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation


J Med Chem 55: 7193-207 (2012)


Article DOI: 10.1021/jm300713s
BindingDB Entry DOI: 10.7270/Q2222VWP
More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM50396549
PNG
(CHEMBL2171134)
Show SMILES Nc1nccc2scc(-c3ccc4N(CCc4c3)C(=O)Cc3cc(F)ccc3F)c12
Show InChI InChI=1S/C23H17F2N3OS/c24-16-2-3-18(25)15(10-16)11-21(29)28-8-6-14-9-13(1-4-19(14)28)17-12-30-20-5-7-27-23(26)22(17)20/h1-5,7,9-10,12H,6,8,11H2,(H2,26,27)
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation


J Med Chem 55: 7193-207 (2012)


Article DOI: 10.1021/jm300713s
BindingDB Entry DOI: 10.7270/Q2222VWP
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50341243
PNG
((3S,6R)-1-[6-(3-Amino-1H-indazol-6-yl)-2-(methylam...)
Show SMILES CNc1nc(cc(n1)-c1ccc2c(N)n[nH]c2c1)N1C[C@H](CC[C@H]1C)C(=O)NC1CCCCC1 |r|
Show InChI InChI=1S/C25H34N8O/c1-15-8-9-17(24(34)28-18-6-4-3-5-7-18)14-33(15)22-13-20(29-25(27-2)30-22)16-10-11-19-21(12-16)31-32-23(19)26/h10-13,15,17-18H,3-9,14H2,1-2H3,(H,28,34)(H3,26,31,32)(H,27,29,30)/t15-,17+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM50442167
PNG
(CHEMBL2441339)
Show SMILES Cc1cccc(CC(=O)N2CCc3cc(ccc23)-c2cn(C)c3ncnc(N)c23)n1
Show InChI InChI=1S/C23H22N6O/c1-14-4-3-5-17(27-14)11-20(30)29-9-8-16-10-15(6-7-19(16)29)18-12-28(2)23-21(18)22(24)25-13-26-23/h3-7,10,12-13H,8-9,11H2,1-2H3,(H2,24,25,26)
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged PERK cytoplasmic domain (536 to 1116) (unknown origin) assessed as biotinylated His6-tagged EIF2alpha phosphorylation preinc...


ACS Med Chem Lett 4: 964-8 (2013)


Article DOI: 10.1021/ml400228e
BindingDB Entry DOI: 10.7270/Q24X597X
More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM50442163
PNG
(CHEMBL2441346)
Show SMILES Cc1cc(C)n(CC(=O)N2CCc3c2ccc(-c2cn(C)c4ncnc(N)c24)c3F)n1
Show InChI InChI=1S/C22H22FN7O/c1-12-8-13(2)30(27-12)10-18(31)29-7-6-15-17(29)5-4-14(20(15)23)16-9-28(3)22-19(16)21(24)25-11-26-22/h4-5,8-9,11H,6-7,10H2,1-3H3,(H2,24,25,26)
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged PERK cytoplasmic domain (536 to 1116) (unknown origin) assessed as biotinylated His6-tagged EIF2alpha phosphorylation preinc...


ACS Med Chem Lett 4: 964-8 (2013)


Article DOI: 10.1021/ml400228e
BindingDB Entry DOI: 10.7270/Q24X597X
More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM50396528
PNG
(CHEMBL2171128)
Show SMILES Nc1ncc(-c2cccnc2)c2scc(-c3ccc4N(CCc4c3)C(=O)Cc3ccccc3)c12
Show InChI InChI=1S/C28H22N4OS/c29-28-26-23(17-34-27(26)22(16-31-28)21-7-4-11-30-15-21)19-8-9-24-20(14-19)10-12-32(24)25(33)13-18-5-2-1-3-6-18/h1-9,11,14-17H,10,12-13H2,(H2,29,31)
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation


J Med Chem 55: 7193-207 (2012)


Article DOI: 10.1021/jm300713s
BindingDB Entry DOI: 10.7270/Q2222VWP
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50341245
PNG
((2S,5R)-4-[6-(3-Amino-1H-indazol-6-yl)-2-(methylam...)
Show SMILES CC[C@@H]1CO[C@@H](CN1c1cc(nc(NC)n1)-c1ccc2c(N)n[nH]c2c1)C(=O)Nc1ccccc1 |r|
Show InChI InChI=1S/C25H28N8O2/c1-3-17-14-35-21(24(34)28-16-7-5-4-6-8-16)13-33(17)22-12-19(29-25(27-2)30-22)15-9-10-18-20(11-15)31-32-23(18)26/h4-12,17,21H,3,13-14H2,1-2H3,(H,28,34)(H3,26,31,32)(H,27,29,30)/t17-,21+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50341246
PNG
((2S,5R)-4-[6-(3-amino-1H-indazol-6-yl)-2-(methylam...)
Show SMILES CNc1nc(cc(n1)-c1ccc2c(N)n[nH]c2c1)N1C[C@H](OC[C@H]1C)C(=O)NC1CCCCC1 |r|
Show InChI InChI=1S/C24H32N8O2/c1-14-13-34-20(23(33)27-16-6-4-3-5-7-16)12-32(14)21-11-18(28-24(26-2)29-21)15-8-9-17-19(10-15)30-31-22(17)25/h8-11,14,16,20H,3-7,12-13H2,1-2H3,(H,27,33)(H3,25,30,31)(H,26,28,29)/t14-,20+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50341239
PNG
((3S,6R)-1-[2-Amino-6-(3-amino-1H-indazol-6-yl)-4-p...)
Show SMILES C[C@@H]1CC[C@@H](CN1c1cc(nc(N)n1)-c1ccc2c(N)[nH]nc2c1)C(=O)Nc1ccccc1 |r|
Show InChI InChI=1S/C24H26N8O/c1-14-7-8-16(23(33)27-17-5-3-2-4-6-17)13-32(14)21-12-19(28-24(26)29-21)15-9-10-18-20(11-15)30-31-22(18)25/h2-6,9-12,14,16H,7-8,13H2,1H3,(H,27,33)(H3,25,30,31)(H2,26,28,29)/t14-,16+/m1/s1
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n/an/a 3.20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated AKT phosphorylation at Thr308 residue in human PC3 cells by ELISA


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50341244
PNG
((2S,5R)-4-[2-Amino-6-(3-amino-1H-indazol-6-yl)-4-p...)
Show SMILES C[C@@H]1CO[C@@H](CN1c1cc(nc(N)n1)-c1ccc2c(N)n[nH]c2c1)C(=O)Nc1ccccc1 |r|
Show InChI InChI=1S/C23H24N8O2/c1-13-12-33-19(22(32)26-15-5-3-2-4-6-15)11-31(13)20-10-17(27-23(25)28-20)14-7-8-16-18(9-14)29-30-21(16)24/h2-10,13,19H,11-12H2,1H3,(H,26,32)(H3,24,29,30)(H2,25,27,28)/t13-,19+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM50396545
PNG
(CHEMBL2171138)
Show SMILES Cn1nc(-c2ccc3N(CCc3c2)C(=O)Cc2cc(F)ccc2F)c2c(N)ncnc12
Show InChI InChI=1S/C22H18F2N6O/c1-29-22-19(21(25)26-11-27-22)20(28-29)13-2-5-17-12(8-13)6-7-30(17)18(31)10-14-9-15(23)3-4-16(14)24/h2-5,8-9,11H,6-7,10H2,1H3,(H2,25,26,27)
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation


J Med Chem 55: 7193-207 (2012)


Article DOI: 10.1021/jm300713s
BindingDB Entry DOI: 10.7270/Q2222VWP
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50341247
PNG
((2S,5R)-4-[6-(3-Amino-1H-indazol-6-yl)-2-(methylam...)
Show SMILES CC[C@@H]1CO[C@@H](CN1c1cc(nc(NC)n1)-c1ccc2c(N)n[nH]c2c1)C(=O)NC1CCCCC1 |r|
Show InChI InChI=1S/C25H34N8O2/c1-3-17-14-35-21(24(34)28-16-7-5-4-6-8-16)13-33(17)22-12-19(29-25(27-2)30-22)15-9-10-18-20(11-15)31-32-23(18)26/h9-12,16-17,21H,3-8,13-14H2,1-2H3,(H,28,34)(H3,26,31,32)(H,27,29,30)/t17-,21+/m1/s1
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n/an/a 6.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50341248
PNG
(1,1-Dimethylethyl{(3R,5R)-1-[2-amino-6-(3-amino-1H...)
Show SMILES C[C@@H]1C[C@H](CN(C1)c1cc(nc(N)n1)-c1ccc2c(N)[nH]nc2c1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C22H30N8O2/c1-12-7-14(25-21(31)32-22(2,3)4)11-30(10-12)18-9-16(26-20(24)27-18)13-5-6-15-17(8-13)28-29-19(15)23/h5-6,8-9,12,14H,7,10-11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated AKT phosphorylation at Thr308 residue in human PC3 cells by ELISA


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM50396547
PNG
(CHEMBL2171136)
Show SMILES Nc1ncnc2occ(-c3ccc4N(CCc4c3)C(=O)Cc3cc(F)ccc3F)c12
Show InChI InChI=1S/C22H16F2N4O2/c23-15-2-3-17(24)14(8-15)9-19(29)28-6-5-13-7-12(1-4-18(13)28)16-10-30-22-20(16)21(25)26-11-27-22/h1-4,7-8,10-11H,5-6,9H2,(H2,25,26,27)
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n/an/a 7.40n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation


J Med Chem 55: 7193-207 (2012)


Article DOI: 10.1021/jm300713s
BindingDB Entry DOI: 10.7270/Q2222VWP
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50341242
PNG
((3S,6R)-1-[2-Amino-6-(3-amino-1H-indazol-6-yl)-4-p...)
Show SMILES C[C@@H]1CC[C@@H](CN1c1cc(nc(N)n1)-c1ccc2c(N)n[nH]c2c1)C(=O)NC1CCCCC1 |r|
Show InChI InChI=1S/C24H32N8O/c1-14-7-8-16(23(33)27-17-5-3-2-4-6-17)13-32(14)21-12-19(28-24(26)29-21)15-9-10-18-20(11-15)30-31-22(18)25/h9-12,14,16-17H,2-8,13H2,1H3,(H,27,33)(H3,25,30,31)(H2,26,28,29)/t14-,16+/m1/s1
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n/an/a 7.90n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM50396546
PNG
(CHEMBL2171137)
Show SMILES Nc1nccc2occ(-c3ccc4N(CCc4c3)C(=O)Cc3cc(F)ccc3F)c12
Show InChI InChI=1S/C23H17F2N3O2/c24-16-2-3-18(25)15(10-16)11-21(29)28-8-6-14-9-13(1-4-19(14)28)17-12-30-20-5-7-27-23(26)22(17)20/h1-5,7,9-10,12H,6,8,11H2,(H2,26,27)
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n/an/a 8.10n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation


J Med Chem 55: 7193-207 (2012)


Article DOI: 10.1021/jm300713s
BindingDB Entry DOI: 10.7270/Q2222VWP
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50341249
PNG
(1,1-Dimethylethyl{(3R,5R)-1-[2-Amino-6-(3-amino-1H...)
Show SMILES CNc1nc(cc(n1)-c1ccc2c(N)n[nH]c2c1)N1C[C@H](C)C[C@H](C1)N(C)C(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C24H34N8O2/c1-14-9-16(31(6)23(33)34-24(2,3)4)13-32(12-14)20-11-18(27-22(26-5)28-20)15-7-8-17-19(10-15)29-30-21(17)25/h7-8,10-11,14,16H,9,12-13H2,1-6H3,(H3,25,29,30)(H,26,27,28)/t14-,16-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated AKT phosphorylation at Thr308 residue in human PC3 cells by ELISA


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259339
PNG
(US9505745, 16 | US9790212, Example 16)
Show SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1csc(N(CC)[C@H]2CC[C@@H](CC2)N(C)C)c1C |r,wU:25.29,wD:22.22,(10.2,-4.23,;9.43,-2.9,;7.89,-2.9,;7.12,-1.57,;8.21,-.48,;7.81,1.01,;8.9,2.1,;6.32,1.41,;5.23,.32,;3.75,.72,;5.63,-1.17,;4.54,-2.26,;4.94,-3.74,;3.85,-4.83,;2.37,-4.43,;4.25,-6.32,;3.35,-7.57,;4.25,-8.81,;5.72,-8.34,;7.05,-9.11,;8.38,-8.34,;9.72,-9.11,;7.05,-10.65,;5.72,-11.42,;5.72,-12.96,;7.05,-13.73,;8.38,-12.96,;8.38,-11.42,;7.05,-15.27,;8.38,-16.04,;5.72,-16.04,;5.72,-6.8,;7.05,-6.03,)|
Show InChI InChI=1/C26H40N4O2S/c1-7-9-19-14-17(3)28-25(32)22(19)15-27-24(31)23-16-33-26(18(23)4)30(8-2)21-12-10-20(11-13-21)29(5)6/h14,16,20-21H,7-13,15H2,1-6H3,(H,27,31)(H,28,32)/t20-,21-
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n/an/a<10n/an/an/an/an/an/a



GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED

US Patent




US Patent US9790212 (2017)

More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50418251
PNG
(CHEMBL1614776)
Show SMILES C[C@H]1CC[C@H](CN1c1cc(nc(N)n1)-c1ccc2c(N)[nH]nc2c1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C22H30N8O2/c1-12-5-7-14(25-21(31)32-22(2,3)4)11-30(12)18-10-16(26-20(24)27-18)13-6-8-15-17(9-13)28-29-19(15)23/h6,8-10,12,14H,5,7,11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14+/m0/s1
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PRC2 complex


(Homo sapiens (Human))
BDBM259342
PNG
(US9505745, 19 | US9790212, Example 19)
Show SMILES CCN(C1CCOCC1)c1sc(Br)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
Show InChI InChI=1S/C21H28BrN3O3S/c1-5-25(15-6-8-28-9-7-15)21-14(4)17(18(22)29-21)20(27)23-11-16-12(2)10-13(3)24-19(16)26/h10,15H,5-9,11H2,1-4H3,(H,23,27)(H,24,26)
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n/an/a<10n/an/an/an/an/an/a



GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED

US Patent




US Patent US9790212 (2017)

More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259355
PNG
(US9505745, 32 | US9790212, Example 32)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)C)c1scc(C(=O)NCc2c(C)cc(C)n(C)c2=O)c1C |r,wU:3.2,wD:6.9,(5.55,-2.37,;4.46,-1.28,;2.98,-1.67,;2.58,-3.16,;3.67,-4.25,;3.27,-5.74,;1.78,-6.14,;.69,-5.05,;1.09,-3.56,;1.38,-7.62,;2.47,-8.71,;-.11,-8.02,;1.89,-.59,;.35,-.59,;-.13,.88,;1.12,1.78,;1.12,3.32,;2.45,4.09,;-.22,4.09,;-.22,5.63,;-1.55,6.4,;-1.55,7.94,;-.22,8.71,;-2.88,8.71,;-4.22,7.94,;-5.55,8.71,;-4.22,6.4,;-5.55,5.63,;-2.88,5.63,;-2.88,4.09,;2.36,.88,;3.7,1.65,)|
Show InChI InChI=1/C25H38N4O2S/c1-8-29(20-11-9-19(10-12-20)27(5)6)25-18(4)22(15-32-25)23(30)26-14-21-16(2)13-17(3)28(7)24(21)31/h13,15,19-20H,8-12,14H2,1-7H3,(H,26,30)/t19-,20-
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n/an/a<10n/an/an/an/an/an/a



GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED

US Patent




US Patent US9790212 (2017)

More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259356
PNG
(US9505745, 33 | US9790212, Example 33)
Show SMILES C\C=C(/C1CCNCC1)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
Show InChI InChI=1S/C22H29N3O2S/c1-5-17(16-6-8-23-9-7-16)20-15(4)19(12-28-20)21(26)24-11-18-13(2)10-14(3)25-22(18)27/h5,10,12,16,23H,6-9,11H2,1-4H3,(H,24,26)(H,25,27)/b17-5+
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n/an/a<10n/an/an/an/an/an/a



GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED

US Patent




US Patent US9790212 (2017)

More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259359
PNG
(US9505745, 36 | US9790212, Example 36)
Show SMILES C\C=C(/[C@H]1CC[C@@H](CC1)N(C)C)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C |r,wU:6.9,wD:3.2,(7.71,-2.37,;6.62,-1.28,;5.14,-1.67,;4.74,-3.16,;3.25,-3.56,;2.85,-5.05,;3.94,-6.14,;5.43,-5.74,;5.83,-4.25,;3.54,-7.62,;4.63,-8.71,;2.05,-8.02,;4.05,-.59,;2.51,-.59,;2.03,.88,;3.28,1.78,;3.28,3.32,;1.94,4.09,;4.61,4.09,;4.61,5.63,;5.94,6.4,;5.94,7.94,;4.61,8.71,;7.28,8.71,;8.61,7.94,;9.94,8.71,;8.61,6.4,;7.28,5.63,;7.28,4.09,;4.52,.88,;5.86,1.65,)|
Show InChI InChI=1/C25H35N3O2S/c1-7-20(18-8-10-19(11-9-18)28(5)6)23-17(4)22(14-31-23)24(29)26-13-21-15(2)12-16(3)27-25(21)30/h7,12,14,18-19H,8-11,13H2,1-6H3,(H,26,29)(H,27,30)/b20-7+/t18-,19-
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n/an/a<10n/an/an/an/an/an/a



GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED

US Patent




US Patent US9790212 (2017)

More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259367
PNG
(US9505745, 44 | US9505745, 45 | US9790212, Example...)
Show SMILES CCC([C@H]1CC[C@@H](CC1)N(C)C)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C |r,wU:6.9,wD:3.2,(2.06,-3.32,;1.29,-1.98,;-.25,-1.98,;-1.02,-3.32,;-2.56,-3.32,;-3.33,-4.65,;-2.56,-5.98,;-1.02,-5.98,;-.25,-4.65,;-3.33,-7.32,;-2.56,-8.65,;-4.87,-7.32,;-1.02,-.65,;-2.56,-.65,;-3.04,.82,;-1.79,1.72,;-1.79,3.26,;-3.13,4.03,;-.46,4.03,;-.46,5.57,;.87,6.34,;.87,7.88,;-.46,8.65,;2.21,8.65,;3.54,7.88,;4.87,8.65,;3.54,6.34,;2.21,5.57,;2.21,4.03,;-.55,.82,;.79,1.59,)|
Show InChI InChI=1/C25H37N3O2S/c1-7-20(18-8-10-19(11-9-18)28(5)6)23-17(4)22(14-31-23)24(29)26-13-21-15(2)12-16(3)27-25(21)30/h12,14,18-20H,7-11,13H2,1-6H3,(H,26,29)(H,27,30)/t18-,19-,20?
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n/an/a<10n/an/an/an/an/an/a



GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED

US Patent




US Patent US9790212 (2017)

More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259371
PNG
(US9505745, 48 | US9790212, Example 48)
Show SMILES CCC(c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)=C1CCNCC1 |(1.29,-4.65,;.52,-3.32,;-1.02,-3.32,;-1.79,-1.98,;-3.33,-1.98,;-3.81,-.52,;-2.56,.39,;-2.56,1.93,;-3.9,2.7,;-1.23,2.7,;-1.23,4.24,;.1,5.01,;.1,6.55,;-1.23,7.32,;1.44,7.32,;2.77,6.55,;4.1,7.32,;2.77,5.01,;1.44,4.24,;1.44,2.7,;-1.32,-.52,;.02,.25,;-1.79,-4.65,;-3.33,-4.65,;-4.1,-5.98,;-3.33,-7.32,;-1.79,-7.32,;-1.02,-5.98,)|
Show InChI InChI=1S/C22H29N3O2S/c1-5-17(16-6-8-23-9-7-16)20-15(4)19(12-28-20)21(26)24-11-18-13(2)10-14(3)25-22(18)27/h10,12,23H,5-9,11H2,1-4H3,(H,24,26)(H,25,27)
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n/an/a<10n/an/an/an/an/an/a



GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED

US Patent




US Patent US9790212 (2017)

More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50418251
PNG
(CHEMBL1614776)
Show SMILES C[C@H]1CC[C@H](CN1c1cc(nc(N)n1)-c1ccc2c(N)[nH]nc2c1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C22H30N8O2/c1-12-5-7-14(25-21(31)32-22(2,3)4)11-30(12)18-10-16(26-20(24)27-18)13-6-8-15-17(9-13)28-29-19(15)23/h6,8-10,12,14H,5,7,11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14+/m0/s1
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated AKT phosphorylation at Thr308 residue in human PC3 cells by ELISA


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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