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Compile Data Set for Download or QSAR

Found 516 hits with Last Name = 'grant' and Initial = 'sw'   
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
Peptide deformylase


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
BDBM50383996
PNG
(CHEMBL2032134)
Show SMILES ON(C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NC1CCCC1)C=O |r|
Show InChI InChI=1S/C21H34N4O5/c26-14-24(30)13-16(12-15-6-1-2-7-15)20(28)25-11-5-10-18(25)19(27)23-21(29)22-17-8-3-4-9-17/h14-18,30H,1-13H2,(H2,22,23,27,29)/t16-,18+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled ass...


Bioorg Med Chem Lett 22: 4028-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.086
BindingDB Entry DOI: 10.7270/Q2K64K3V
More data for this
Ligand-Target Pair
Peptide deformylase


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
BDBM50383999
PNG
(CHEMBL2032137)
Show SMILES ON(C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCc1ccccc1)C=O |r|
Show InChI InChI=1S/C24H34N4O5/c29-17-27(33)16-20(15-19-9-4-5-10-19)23(31)28-14-6-11-21(28)22(30)26-24(32)25-13-12-18-7-2-1-3-8-18/h1-3,7-8,17,19-21,33H,4-6,9-16H2,(H2,25,26,30,32)/t20-,21+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled ass...


Bioorg Med Chem Lett 22: 4028-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.086
BindingDB Entry DOI: 10.7270/Q2K64K3V
More data for this
Ligand-Target Pair
Peptide deformylase


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
BDBM50383966
PNG
(CHEMBL2032148)
Show SMILES ON(C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCc1cnc[nH]1)C=O |r|
Show InChI InChI=1S/C21H32N6O5/c28-14-26(32)12-16(10-15-4-1-2-5-15)20(30)27-9-3-6-18(27)19(29)25-21(31)23-8-7-17-11-22-13-24-17/h11,13-16,18,32H,1-10,12H2,(H,22,24)(H2,23,25,29,31)/t16-,18+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled ass...


Bioorg Med Chem Lett 22: 4028-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.086
BindingDB Entry DOI: 10.7270/Q2K64K3V
More data for this
Ligand-Target Pair
Peptide deformylase


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
BDBM50383998
PNG
(CHEMBL2032136)
Show SMILES ON(C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCc1ccccc1)C=O |r|
Show InChI InChI=1S/C23H32N4O5/c28-16-26(32)15-19(13-17-7-4-5-8-17)22(30)27-12-6-11-20(27)21(29)25-23(31)24-14-18-9-2-1-3-10-18/h1-3,9-10,16-17,19-20,32H,4-8,11-15H2,(H2,24,25,29,31)/t19-,20+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled ass...


Bioorg Med Chem Lett 22: 4028-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.086
BindingDB Entry DOI: 10.7270/Q2K64K3V
More data for this
Ligand-Target Pair
Peptide deformylase


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
BDBM50384000
PNG
(CHEMBL2032138)
Show SMILES ON(C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCCc1ccccc1)C=O |r|
Show InChI InChI=1S/C25H36N4O5/c30-18-28(34)17-21(16-20-10-4-5-11-20)24(32)29-15-7-13-22(29)23(31)27-25(33)26-14-6-12-19-8-2-1-3-9-19/h1-3,8-9,18,20-22,34H,4-7,10-17H2,(H2,26,27,31,33)/t21-,22+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled ass...


Bioorg Med Chem Lett 22: 4028-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.086
BindingDB Entry DOI: 10.7270/Q2K64K3V
More data for this
Ligand-Target Pair
Peptide deformylase


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
BDBM50383997
PNG
(CHEMBL2032135)
Show SMILES ON(C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NC1CCCCC1)C=O |r|
Show InChI InChI=1S/C22H36N4O5/c27-15-25(31)14-17(13-16-7-4-5-8-16)21(29)26-12-6-11-19(26)20(28)24-22(30)23-18-9-2-1-3-10-18/h15-19,31H,1-14H2,(H2,23,24,28,30)/t17-,19+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled ass...


Bioorg Med Chem Lett 22: 4028-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.086
BindingDB Entry DOI: 10.7270/Q2K64K3V
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))
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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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))
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))
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
Peptide deformylase


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
BDBM50383994
PNG
(CHEMBL2032132)
Show SMILES CC(C)(C)NC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O |r|
Show InChI InChI=1S/C20H34N4O5/c1-20(2,3)22-19(28)21-17(26)16-9-6-10-24(16)18(27)15(12-23(29)13-25)11-14-7-4-5-8-14/h13-16,29H,4-12H2,1-3H3,(H2,21,22,26,28)/t15-,16+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled ass...


Bioorg Med Chem Lett 22: 4028-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.086
BindingDB Entry DOI: 10.7270/Q2K64K3V
More data for this
Ligand-Target Pair
Peptide deformylase


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
BDBM50383987
PNG
(CHEMBL2032125)
Show SMILES ON(C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)OC1CCCC1)C=O |r|
Show InChI InChI=1S/C21H33N3O6/c25-14-23(29)13-16(12-15-6-1-2-7-15)20(27)24-11-5-10-18(24)19(26)22-21(28)30-17-8-3-4-9-17/h14-18,29H,1-13H2,(H,22,26,28)/t16-,18+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled ass...


Bioorg Med Chem Lett 22: 4028-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.086
BindingDB Entry DOI: 10.7270/Q2K64K3V
More data for this
Ligand-Target Pair
Peptide deformylase


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
BDBM50383982
PNG
(CHEMBL2032119)
Show SMILES ON(C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)c1ccccc1)C=O |r|
Show InChI InChI=1S/C22H29N3O5/c26-15-24(30)14-18(13-16-7-4-5-8-16)22(29)25-12-6-11-19(25)21(28)23-20(27)17-9-2-1-3-10-17/h1-3,9-10,15-16,18-19,30H,4-8,11-14H2,(H,23,27,28)/t18-,19+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled ass...


Bioorg Med Chem Lett 22: 4028-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.086
BindingDB Entry DOI: 10.7270/Q2K64K3V
More data for this
Ligand-Target Pair
Peptide deformylase


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
BDBM50383988
PNG
(CHEMBL2032126)
Show SMILES ON(C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)OC1CCCCC1)C=O |r|
Show InChI InChI=1S/C22H35N3O6/c26-15-24(30)14-17(13-16-7-4-5-8-16)21(28)25-12-6-11-19(25)20(27)23-22(29)31-18-9-2-1-3-10-18/h15-19,30H,1-14H2,(H,23,27,29)/t17-,19+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled ass...


Bioorg Med Chem Lett 22: 4028-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.086
BindingDB Entry DOI: 10.7270/Q2K64K3V
More data for this
Ligand-Target Pair
Peptide deformylase


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
BDBM50383995
PNG
(CHEMBL2032133)
Show SMILES ON(C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NC1CCC1)C=O |r|
Show InChI InChI=1S/C20H32N4O5/c25-13-23(29)12-15(11-14-5-1-2-6-14)19(27)24-10-4-9-17(24)18(26)22-20(28)21-16-7-3-8-16/h13-17,29H,1-12H2,(H2,21,22,26,28)/t15-,17+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled ass...


Bioorg Med Chem Lett 22: 4028-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.086
BindingDB Entry DOI: 10.7270/Q2K64K3V
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
Peptide deformylase


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
BDBM50383993
PNG
(CHEMBL2032131)
Show SMILES CC(C)NC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O |r|
Show InChI InChI=1S/C19H32N4O5/c1-13(2)20-19(27)21-17(25)16-8-5-9-23(16)18(26)15(11-22(28)12-24)10-14-6-3-4-7-14/h12-16,28H,3-11H2,1-2H3,(H2,20,21,25,27)/t15-,16+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled ass...


Bioorg Med Chem Lett 22: 4028-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.086
BindingDB Entry DOI: 10.7270/Q2K64K3V
More data for this
Ligand-Target Pair
Peptide deformylase


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
BDBM50383968
PNG
(CHEMBL2032140)
Show SMILES ON(C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCc1ccncc1)C=O |r|
Show InChI InChI=1S/C23H33N5O5/c29-16-27(33)15-19(14-18-4-1-2-5-18)22(31)28-13-3-6-20(28)21(30)26-23(32)25-12-9-17-7-10-24-11-8-17/h7-8,10-11,16,18-20,33H,1-6,9,12-15H2,(H2,25,26,30,32)/t19-,20+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled ass...


Bioorg Med Chem Lett 22: 4028-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.086
BindingDB Entry DOI: 10.7270/Q2K64K3V
More data for this
Ligand-Target Pair
Peptide deformylase


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
BDBM50384003
PNG
(CHEMBL2032142)
Show SMILES ON(C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCc1ccccn1)C=O |r|
Show InChI InChI=1S/C23H33N5O5/c29-16-27(33)15-18(14-17-6-1-2-7-17)22(31)28-13-5-9-20(28)21(30)26-23(32)25-12-10-19-8-3-4-11-24-19/h3-4,8,11,16-18,20,33H,1-2,5-7,9-10,12-15H2,(H2,25,26,30,32)/t18-,20+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled ass...


Bioorg Med Chem Lett 22: 4028-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.086
BindingDB Entry DOI: 10.7270/Q2K64K3V
More data for this
Ligand-Target Pair
Peptide deformylase


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
BDBM50384002
PNG
(CHEMBL2032141)
Show SMILES ON(C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCc1cccnc1)C=O |r|
Show InChI InChI=1S/C23H33N5O5/c29-16-27(33)15-19(13-17-5-1-2-6-17)22(31)28-12-4-8-20(28)21(30)26-23(32)25-11-9-18-7-3-10-24-14-18/h3,7,10,14,16-17,19-20,33H,1-2,4-6,8-9,11-13,15H2,(H2,25,26,30,32)/t19-,20+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled ass...


Bioorg Med Chem Lett 22: 4028-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.086
BindingDB Entry DOI: 10.7270/Q2K64K3V
More data for this
Ligand-Target Pair
Peptide deformylase


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
BDBM50383972
PNG
(CHEMBL2032146)
Show SMILES NCCNC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O |r|
Show InChI InChI=1S/C18H31N5O5/c19-7-8-20-18(27)21-16(25)15-6-3-9-23(15)17(26)14(11-22(28)12-24)10-13-4-1-2-5-13/h12-15,28H,1-11,19H2,(H2,20,21,25,27)/t14-,15+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled ass...


Bioorg Med Chem Lett 22: 4028-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.086
BindingDB Entry DOI: 10.7270/Q2K64K3V
More data for this
Ligand-Target Pair
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))
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)
Peptide deformylase


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
BDBM50383969
PNG
(CHEMBL2032143)
Show SMILES ON(C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCc1cnccn1)C=O |r|
Show InChI InChI=1S/C22H32N6O5/c29-15-27(33)14-17(12-16-4-1-2-5-16)21(31)28-11-3-6-19(28)20(30)26-22(32)25-8-7-18-13-23-9-10-24-18/h9-10,13,15-17,19,33H,1-8,11-12,14H2,(H2,25,26,30,32)/t17-,19+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled ass...


Bioorg Med Chem Lett 22: 4028-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.086
BindingDB Entry DOI: 10.7270/Q2K64K3V
More data for this
Ligand-Target Pair
Peptide deformylase


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
BDBM50383980
PNG
(CHEMBL2032117)
Show SMILES ON(C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)C1CCCC1)C=O |r|
Show InChI InChI=1S/C21H33N3O5/c25-14-23(29)13-17(12-15-6-1-2-7-15)21(28)24-11-5-10-18(24)20(27)22-19(26)16-8-3-4-9-16/h14-18,29H,1-13H2,(H,22,26,27)/t17-,18+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled ass...


Bioorg Med Chem Lett 22: 4028-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.086
BindingDB Entry DOI: 10.7270/Q2K64K3V
More data for this
Ligand-Target Pair
Peptide deformylase


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
BDBM50383992
PNG
(CHEMBL2032130)
Show SMILES CCNC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O |r|
Show InChI InChI=1S/C18H30N4O5/c1-2-19-18(26)20-16(24)15-8-5-9-22(15)17(25)14(11-21(27)12-23)10-13-6-3-4-7-13/h12-15,27H,2-11H2,1H3,(H2,19,20,24,26)/t14-,15+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled ass...


Bioorg Med Chem Lett 22: 4028-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.086
BindingDB Entry DOI: 10.7270/Q2K64K3V
More data for this
Ligand-Target Pair
Peptide deformylase


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
BDBM50383965
PNG
(CHEMBL2032129)
Show SMILES CNC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O |r|
Show InChI InChI=1S/C17H28N4O5/c1-18-17(25)19-15(23)14-7-4-8-21(14)16(24)13(10-20(26)11-22)9-12-5-2-3-6-12/h11-14,26H,2-10H2,1H3,(H2,18,19,23,25)/t13-,14+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled ass...


Bioorg Med Chem Lett 22: 4028-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.086
BindingDB Entry DOI: 10.7270/Q2K64K3V
More data for this
Ligand-Target Pair
Peptide deformylase


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
BDBM50383967
PNG
(CHEMBL2032122)
Show SMILES CC(C)OC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O |r|
Show InChI InChI=1S/C19H31N3O6/c1-13(2)28-19(26)20-17(24)16-8-5-9-22(16)18(25)15(11-21(27)12-23)10-14-6-3-4-7-14/h12-16,27H,3-11H2,1-2H3,(H,20,24,26)/t15-,16+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled ass...


Bioorg Med Chem Lett 22: 4028-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.086
BindingDB Entry DOI: 10.7270/Q2K64K3V
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))
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
Peptide deformylase


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
BDBM50383981
PNG
(CHEMBL2032118)
Show SMILES ON(C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)C1CCCCC1)C=O |r|
Show InChI InChI=1S/C22H35N3O5/c26-15-24(30)14-18(13-16-7-4-5-8-16)22(29)25-12-6-11-19(25)21(28)23-20(27)17-9-2-1-3-10-17/h15-19,30H,1-14H2,(H,23,27,28)/t18-,19+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled ass...


Bioorg Med Chem Lett 22: 4028-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.086
BindingDB Entry DOI: 10.7270/Q2K64K3V
More data for this
Ligand-Target Pair
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
Peptide deformylase


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
BDBM50383986
PNG
(CHEMBL2032124)
Show SMILES ON(C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)OC1CCC1)C=O |r|
Show InChI InChI=1S/C20H31N3O6/c24-13-22(28)12-15(11-14-5-1-2-6-14)19(26)23-10-4-9-17(23)18(25)21-20(27)29-16-7-3-8-16/h13-17,28H,1-12H2,(H,21,25,27)/t15-,17+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled ass...


Bioorg Med Chem Lett 22: 4028-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.086
BindingDB Entry DOI: 10.7270/Q2K64K3V
More data for this
Ligand-Target Pair
Peptide deformylase


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
BDBM50383985
PNG
(CHEMBL2032123)
Show SMILES CC(C)(C)OC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O |r|
Show InChI InChI=1S/C20H33N3O6/c1-20(2,3)29-19(27)21-17(25)16-9-6-10-23(16)18(26)15(12-22(28)13-24)11-14-7-4-5-8-14/h13-16,28H,4-12H2,1-3H3,(H,21,25,27)/t15-,16+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled ass...


Bioorg Med Chem Lett 22: 4028-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.086
BindingDB Entry DOI: 10.7270/Q2K64K3V
More data for this
Ligand-Target Pair
Peptide deformylase


(Staphylococcus aureus)
BDBM50383996
PNG
(CHEMBL2032134)
Show SMILES ON(C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NC1CCCC1)C=O |r|
Show InChI InChI=1S/C21H34N4O5/c26-14-24(30)13-16(12-15-6-1-2-7-15)20(28)25-11-5-10-18(25)19(27)23-21(29)22-17-8-3-4-9-17/h14-18,30H,1-13H2,(H2,22,23,27,29)/t16-,18+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay


Bioorg Med Chem Lett 22: 4028-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.086
BindingDB Entry DOI: 10.7270/Q2K64K3V
More data for this
Ligand-Target Pair
Peptide deformylase


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
BDBM50383984
PNG
(CHEMBL2032121)
Show SMILES CCOC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O |r|
Show InChI InChI=1S/C18H29N3O6/c1-2-27-18(25)19-16(23)15-8-5-9-21(15)17(24)14(11-20(26)12-22)10-13-6-3-4-7-13/h12-15,26H,2-11H2,1H3,(H,19,23,25)/t14-,15+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled ass...


Bioorg Med Chem Lett 22: 4028-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.086
BindingDB Entry DOI: 10.7270/Q2K64K3V
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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n/an/a 0.631n/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
Peptide deformylase


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
BDBM50383989
PNG
(CHEMBL2032127)
Show SMILES ON(C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)OC1CCOCC1)C=O |r|
Show InChI InChI=1S/C21H33N3O7/c25-14-23(29)13-16(12-15-4-1-2-5-15)20(27)24-9-3-6-18(24)19(26)22-21(28)31-17-7-10-30-11-8-17/h14-18,29H,1-13H2,(H,22,26,28)/t16-,18+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled ass...


Bioorg Med Chem Lett 22: 4028-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.086
BindingDB Entry DOI: 10.7270/Q2K64K3V
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
Peptide deformylase


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
BDBM50383978
PNG
(CHEMBL2032115)
Show SMILES ON(C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)C1CCC1)C=O |r|
Show InChI InChI=1S/C20H31N3O5/c24-13-22(28)12-16(11-14-5-1-2-6-14)20(27)23-10-4-9-17(23)19(26)21-18(25)15-7-3-8-15/h13-17,28H,1-12H2,(H,21,25,26)/t16-,17+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled ass...


Bioorg Med Chem Lett 22: 4028-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.086
BindingDB Entry DOI: 10.7270/Q2K64K3V
More data for this
Ligand-Target Pair
Peptide deformylase


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
BDBM50383973
PNG
(CHEMBL2032147)
Show SMILES NC(=O)CCNC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O |r|
Show InChI InChI=1S/C19H31N5O6/c20-16(26)7-8-21-19(29)22-17(27)15-6-3-9-24(15)18(28)14(11-23(30)12-25)10-13-4-1-2-5-13/h12-15,30H,1-11H2,(H2,20,26)(H2,21,22,27,29)/t14-,15+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled ass...


Bioorg Med Chem Lett 22: 4028-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.086
BindingDB Entry DOI: 10.7270/Q2K64K3V
More data for this
Ligand-Target Pair
Peptide deformylase


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
BDBM50383971
PNG
(CHEMBL2032145)
Show SMILES OCCCNC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O |r|
Show InChI InChI=1S/C19H32N4O6/c24-10-4-8-20-19(28)21-17(26)16-7-3-9-23(16)18(27)15(12-22(29)13-25)11-14-5-1-2-6-14/h13-16,24,29H,1-12H2,(H2,20,21,26,28)/t15-,16+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled ass...


Bioorg Med Chem Lett 22: 4028-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.086
BindingDB Entry DOI: 10.7270/Q2K64K3V
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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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
Peptide deformylase


(Streptococcus pneumoniae serotype 4 (strain ATCC B...)
BDBM50383976
PNG
(CHEMBL2032113)
Show SMILES CC(C)CC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O |r|
Show InChI InChI=1S/C20H33N3O5/c1-14(2)10-18(25)21-19(26)17-8-5-9-23(17)20(27)16(12-22(28)13-24)11-15-6-3-4-7-15/h13-17,28H,3-12H2,1-2H3,(H,21,25,26)/t16-,17+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled ass...


Bioorg Med Chem Lett 22: 4028-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.086
BindingDB Entry DOI: 10.7270/Q2K64K3V
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
Peptide deformylase


(Staphylococcus aureus)
BDBM50383999
PNG
(CHEMBL2032137)
Show SMILES ON(C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCc1ccccc1)C=O |r|
Show InChI InChI=1S/C24H34N4O5/c29-17-27(33)16-20(15-19-9-4-5-10-19)23(31)28-14-6-11-21(28)22(30)26-24(32)25-13-12-18-7-2-1-3-8-18/h1-3,7-8,17,19-21,33H,4-6,9-16H2,(H2,25,26,30,32)/t20-,21+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay


Bioorg Med Chem Lett 22: 4028-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.086
BindingDB Entry DOI: 10.7270/Q2K64K3V
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
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