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Compile Data Set for Download or QSAR

Found 395 hits with Last Name = 'lafrance' and Initial = 'lv'   
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
Ribosomal protein S6 kinase alpha 1


(Homo sapiens (Human))
BDBM25004
PNG
(3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminoprop...)
Show SMILES CCn1c(nc2c(ncc(OCCCN)c12)C#CCO)-c1nonc1N
Show InChI InChI=1S/C16H19N7O3/c1-2-23-14-11(25-8-4-6-17)9-19-10(5-3-7-24)12(14)20-16(23)13-15(18)22-26-21-13/h9,24H,2,4,6-8,17H2,1H3,(H2,18,22)
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n/an/a 1n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from radiolabeled AT...


J Med Chem 51: 5663-79 (2008)


Article DOI: 10.1021/jm8004527
BindingDB Entry DOI: 10.7270/Q29G5K3H
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (Human))
BDBM24994
PNG
(4-[1-ethyl-7-(piperidin-4-ylmethoxy)-1H-imidazo[4,...)
Show SMILES CCn1c(nc2cncc(OCC3CCNCC3)c12)-c1nonc1N
Show InChI InChI=1S/C16H21N7O2/c1-2-23-14-11(20-16(23)13-15(17)22-25-21-13)7-19-8-12(14)24-9-10-3-5-18-6-4-10/h7-8,10,18H,2-6,9H2,1H3,(H2,17,22)
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n/an/a 1n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from radiolabeled AT...


J Med Chem 51: 5663-79 (2008)


Article DOI: 10.1021/jm8004527
BindingDB Entry DOI: 10.7270/Q29G5K3H
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM25004
PNG
(3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminoprop...)
Show SMILES CCn1c(nc2c(ncc(OCCCN)c12)C#CCO)-c1nonc1N
Show InChI InChI=1S/C16H19N7O3/c1-2-23-14-11(25-8-4-6-17)9-19-10(5-3-7-24)12(14)20-16(23)13-15(18)22-26-21-13/h9,24H,2,4,6-8,17H2,1H3,(H2,18,22)
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n/an/a 2n/an/an/an/a7.522



GlaxoSmithKline



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from radiolabeled AT...


J Med Chem 51: 5663-79 (2008)


Article DOI: 10.1021/jm8004527
BindingDB Entry DOI: 10.7270/Q29G5K3H
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM25013
PNG
(4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S...)
Show SMILES CCn1c(nc2c(ncc(OC[C@H]3CCCNC3)c12)C#CC(C)(C)O)-c1nonc1N |r|
Show InChI InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1
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n/an/a 2n/an/an/an/a7.522



GlaxoSmithKline



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from radiolabeled AT...


J Med Chem 51: 5663-79 (2008)


Article DOI: 10.1021/jm8004527
BindingDB Entry DOI: 10.7270/Q29G5K3H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM25009
PNG
(4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(2-aminoetho...)
Show SMILES CCn1c(nc2c(ncc(OCCN)c12)C#CC(C)(C)O)-c1nonc1N
Show InChI InChI=1S/C17H21N7O3/c1-4-24-14-11(26-8-7-18)9-20-10(5-6-17(2,3)25)12(14)21-16(24)13-15(19)23-27-22-13/h9,25H,4,7-8,18H2,1-3H3,(H2,19,23)
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n/an/a 2n/an/an/an/a7.522



GlaxoSmithKline



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from radiolabeled AT...


J Med Chem 51: 5663-79 (2008)


Article DOI: 10.1021/jm8004527
BindingDB Entry DOI: 10.7270/Q29G5K3H
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM25010
PNG
(4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-[(3S)-3-amin...)
Show SMILES CCn1c(nc2c(ncc(OCC[C@@H](N)Cc3ccccc3)c12)C#CC(C)(C)O)-c1nonc1N |r|
Show InChI InChI=1S/C25H29N7O3/c1-4-32-22-19(34-13-11-17(26)14-16-8-6-5-7-9-16)15-28-18(10-12-25(2,3)33)20(22)29-24(32)21-23(27)31-35-30-21/h5-9,15,17,33H,4,11,13-14,26H2,1-3H3,(H2,27,31)/t17-/m1/s1
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n/an/a 3n/an/an/an/a7.522



GlaxoSmithKline



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from radiolabeled AT...


J Med Chem 51: 5663-79 (2008)


Article DOI: 10.1021/jm8004527
BindingDB Entry DOI: 10.7270/Q29G5K3H
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM24994
PNG
(4-[1-ethyl-7-(piperidin-4-ylmethoxy)-1H-imidazo[4,...)
Show SMILES CCn1c(nc2cncc(OCC3CCNCC3)c12)-c1nonc1N
Show InChI InChI=1S/C16H21N7O2/c1-2-23-14-11(20-16(23)13-15(17)22-25-21-13)7-19-8-12(14)24-9-10-3-5-18-6-4-10/h7-8,10,18H,2-6,9H2,1H3,(H2,17,22)
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from radiolabeled AT...


J Med Chem 51: 5663-79 (2008)


Article DOI: 10.1021/jm8004527
BindingDB Entry DOI: 10.7270/Q29G5K3H
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM25014
PNG
(4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3R...)
Show SMILES CCn1c(nc2c(ncc(OC[C@@H]3CCCNC3)c12)C#CC(C)(C)O)-c1nonc1N |r|
Show InChI InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m1/s1
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n/an/a 3n/an/an/an/a7.522



GlaxoSmithKline



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from radiolabeled AT...


J Med Chem 51: 5663-79 (2008)


Article DOI: 10.1021/jm8004527
BindingDB Entry DOI: 10.7270/Q29G5K3H
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (Human))
BDBM24991
PNG
(4-(7-{[(3R)-3-aminopyrrolidin-1-yl]carbonyl}-1-eth...)
Show SMILES CCn1c(nc2cncc(C(=O)N3CC[C@@H](N)C3)c12)-c1nonc1N |r|
Show InChI InChI=1S/C15H18N8O2/c1-2-23-12-9(15(24)22-4-3-8(16)7-22)5-18-6-10(12)19-14(23)11-13(17)21-25-20-11/h5-6,8H,2-4,7,16H2,1H3,(H2,17,21)/t8-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from radiolabeled AT...


J Med Chem 51: 5663-79 (2008)


Article DOI: 10.1021/jm8004527
BindingDB Entry DOI: 10.7270/Q29G5K3H
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM25016
PNG
((2S)-3-[(3-{[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-et...)
Show SMILES CCn1c(nc2c(ncc(OCCCNC[C@H](O)CO)c12)C#CC(C)(C)O)-c1nonc1N |r|
Show InChI InChI=1S/C21H29N7O5/c1-4-28-18-15(32-9-5-8-23-10-13(30)12-29)11-24-14(6-7-21(2,3)31)16(18)25-20(28)17-19(22)27-33-26-17/h11,13,23,29-31H,4-5,8-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1
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n/an/a 3n/an/an/an/a7.522



GlaxoSmithKline



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from radiolabeled AT...


J Med Chem 51: 5663-79 (2008)


Article DOI: 10.1021/jm8004527
BindingDB Entry DOI: 10.7270/Q29G5K3H
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM25010
PNG
(4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-[(3S)-3-amin...)
Show SMILES CCn1c(nc2c(ncc(OCC[C@@H](N)Cc3ccccc3)c12)C#CC(C)(C)O)-c1nonc1N |r|
Show InChI InChI=1S/C25H29N7O3/c1-4-32-22-19(34-13-11-17(26)14-16-8-6-5-7-9-16)15-28-18(10-12-25(2,3)33)20(22)29-24(32)21-23(27)31-35-30-21/h5-9,15,17,33H,4,11,13-14,26H2,1-3H3,(H2,27,31)/t17-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from radiolabeled AT...


J Med Chem 51: 5663-79 (2008)


Article DOI: 10.1021/jm8004527
BindingDB Entry DOI: 10.7270/Q29G5K3H
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM24990
PNG
(2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-N-[2-(met...)
Show SMILES CCn1c(nc2cncc(C(=O)NCCNC)c12)-c1nonc1N
Show InChI InChI=1S/C14H18N8O2/c1-3-22-11-8(14(23)18-5-4-16-2)6-17-7-9(11)19-13(22)10-12(15)21-24-20-10/h6-7,16H,3-5H2,1-2H3,(H2,15,21)(H,18,23)
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from radiolabeled AT...


J Med Chem 51: 5663-79 (2008)


Article DOI: 10.1021/jm8004527
BindingDB Entry DOI: 10.7270/Q29G5K3H
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM24991
PNG
(4-(7-{[(3R)-3-aminopyrrolidin-1-yl]carbonyl}-1-eth...)
Show SMILES CCn1c(nc2cncc(C(=O)N3CC[C@@H](N)C3)c12)-c1nonc1N |r|
Show InChI InChI=1S/C15H18N8O2/c1-2-23-12-9(15(24)22-4-3-8(16)7-22)5-18-6-10(12)19-14(23)11-13(17)21-25-20-11/h5-6,8H,2-4,7,16H2,1H3,(H2,17,21)/t8-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from radiolabeled AT...


J Med Chem 51: 5663-79 (2008)


Article DOI: 10.1021/jm8004527
BindingDB Entry DOI: 10.7270/Q29G5K3H
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM25016
PNG
((2S)-3-[(3-{[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-et...)
Show SMILES CCn1c(nc2c(ncc(OCCCNC[C@H](O)CO)c12)C#CC(C)(C)O)-c1nonc1N |r|
Show InChI InChI=1S/C21H29N7O5/c1-4-28-18-15(32-9-5-8-23-10-13(30)12-29)11-24-14(6-7-21(2,3)31)16(18)25-20(28)17-19(22)27-33-26-17/h11,13,23,29-31H,4-5,8-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1
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GlaxoSmithKline



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from radiolabeled AT...


J Med Chem 51: 5663-79 (2008)


Article DOI: 10.1021/jm8004527
BindingDB Entry DOI: 10.7270/Q29G5K3H
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM25015
PNG
(4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(3-{...)
Show SMILES CCn1c(nc2c(ncc(OCCCNCCc3ccc(OC)cc3)c12)C#CC(C)(C)O)-c1nonc1N
Show InChI InChI=1S/C27H33N7O4/c1-5-34-24-21(37-16-6-14-29-15-12-18-7-9-19(36-4)10-8-18)17-30-20(11-13-27(2,3)35)22(24)31-26(34)23-25(28)33-38-32-23/h7-10,17,29,35H,5-6,12,14-16H2,1-4H3,(H2,28,33)
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n/an/a 5n/an/an/an/a7.522



GlaxoSmithKline



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from radiolabeled AT...


J Med Chem 51: 5663-79 (2008)


Article DOI: 10.1021/jm8004527
BindingDB Entry DOI: 10.7270/Q29G5K3H
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM25015
PNG
(4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(3-{...)
Show SMILES CCn1c(nc2c(ncc(OCCCNCCc3ccc(OC)cc3)c12)C#CC(C)(C)O)-c1nonc1N
Show InChI InChI=1S/C27H33N7O4/c1-5-34-24-21(37-16-6-14-29-15-12-18-7-9-19(36-4)10-8-18)17-30-20(11-13-27(2,3)35)22(24)31-26(34)23-25(28)33-38-32-23/h7-10,17,29,35H,5-6,12,14-16H2,1-4H3,(H2,28,33)
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n/an/a 6n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from radiolabeled AT...


J Med Chem 51: 5663-79 (2008)


Article DOI: 10.1021/jm8004527
BindingDB Entry DOI: 10.7270/Q29G5K3H
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM25003
PNG
(4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminoprop...)
Show SMILES CCn1c(nc2c(ncc(OCCCN)c12)C#CC(C)(C)O)-c1nonc1N
Show InChI InChI=1S/C18H23N7O3/c1-4-25-15-12(27-9-5-8-19)10-21-11(6-7-18(2,3)26)13(15)22-17(25)14-16(20)24-28-23-14/h10,26H,4-5,8-9,19H2,1-3H3,(H2,20,24)
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n/an/a 6n/an/an/an/a7.522



GlaxoSmithKline



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from radiolabeled AT...


J Med Chem 51: 5663-79 (2008)


Article DOI: 10.1021/jm8004527
BindingDB Entry DOI: 10.7270/Q29G5K3H
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1 (ROCK I)


(Rattus norvegicus (Rat))
BDBM24995
PNG
(2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-N-(piperi...)
Show SMILES CCn1c(nc2cncc(C(=O)NC3CCNCC3)c12)-c1nonc1N
Show InChI InChI=1S/C16H20N8O2/c1-2-24-13-10(16(25)20-9-3-5-18-6-4-9)7-19-8-11(13)21-15(24)12-14(17)23-26-22-12/h7-9,18H,2-6H2,1H3,(H2,17,23)(H,20,25)
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n/an/a 6n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from radiolabeled AT...


J Med Chem 51: 5663-79 (2008)


Article DOI: 10.1021/jm8004527
BindingDB Entry DOI: 10.7270/Q29G5K3H
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 1


(Homo sapiens (Human))
BDBM25005
PNG
(4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminoprop...)
Show SMILES CCn1c(nc2c(ncc(OCCCN)c12)C#CCCO)-c1nonc1N
Show InChI InChI=1S/C17H21N7O3/c1-2-24-15-12(26-9-5-7-18)10-20-11(6-3-4-8-25)13(15)21-17(24)14-16(19)23-27-22-14/h10,25H,2,4-5,7-9,18H2,1H3,(H2,19,23)
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n/an/a 6n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from radiolabeled AT...


J Med Chem 51: 5663-79 (2008)


Article DOI: 10.1021/jm8004527
BindingDB Entry DOI: 10.7270/Q29G5K3H
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM25012
PNG
(4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(pip...)
Show SMILES CCn1c(nc2c(ncc(OC3CCNCC3)c12)C#CC(C)(C)O)-c1nonc1N
Show InChI InChI=1S/C20H25N7O3/c1-4-27-17-14(29-12-6-9-22-10-7-12)11-23-13(5-8-20(2,3)28)15(17)24-19(27)16-18(21)26-30-25-16/h11-12,22,28H,4,6-7,9-10H2,1-3H3,(H2,21,26)
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n/an/a 8n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from radiolabeled AT...


J Med Chem 51: 5663-79 (2008)


Article DOI: 10.1021/jm8004527
BindingDB Entry DOI: 10.7270/Q29G5K3H
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM25011
PNG
(4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(pyr...)
Show SMILES CCn1c(nc2c(ncc(OCC3CCNC3)c12)C#CC(C)(C)O)-c1nonc1N
Show InChI InChI=1S/C20H25N7O3/c1-4-27-17-14(29-11-12-6-8-22-9-12)10-23-13(5-7-20(2,3)28)15(17)24-19(27)16-18(21)26-30-25-16/h10,12,22,28H,4,6,8-9,11H2,1-3H3,(H2,21,26)
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n/an/a 8n/an/an/an/a7.522



GlaxoSmithKline



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from radiolabeled AT...


J Med Chem 51: 5663-79 (2008)


Article DOI: 10.1021/jm8004527
BindingDB Entry DOI: 10.7270/Q29G5K3H
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM24989
PNG
(4-[1-ethyl-7-(piperidin-4-yloxy)-1H-imidazo[4,5-c]...)
Show SMILES CCn1c(nc2cncc(OC3CCNCC3)c12)-c1nonc1N
Show InChI InChI=1S/C15H19N7O2/c1-2-22-13-10(19-15(22)12-14(16)21-24-20-12)7-18-8-11(13)23-9-3-5-17-6-4-9/h7-9,17H,2-6H2,1H3,(H2,16,21)
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n/an/a 8n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from radiolabeled AT...


J Med Chem 51: 5663-79 (2008)


Article DOI: 10.1021/jm8004527
BindingDB Entry DOI: 10.7270/Q29G5K3H
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM25008
PNG
(4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(pip...)
Show SMILES CCn1c(nc2c(ncc(OCC3CCNCC3)c12)C#CC(C)(C)O)-c1nonc1N
Show InChI InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-9-23-10-7-13)11-24-14(5-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4,6-7,9-10,12H2,1-3H3,(H2,22,27)
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n/an/a 8n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from radiolabeled AT...


J Med Chem 51: 5663-79 (2008)


Article DOI: 10.1021/jm8004527
BindingDB Entry DOI: 10.7270/Q29G5K3H
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (Human))
BDBM24996
PNG
(4-{1-ethyl-7-[(piperidin-4-ylamino)methyl]-1H-imid...)
Show SMILES CCn1c(nc2cncc(CNC3CCNCC3)c12)-c1nonc1N
Show InChI InChI=1S/C16H22N8O/c1-2-24-14-10(8-20-11-3-5-18-6-4-11)7-19-9-12(14)21-16(24)13-15(17)23-25-22-13/h7,9,11,18,20H,2-6,8H2,1H3,(H2,17,23)
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GlaxoSmithKline



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from radiolabeled AT...


J Med Chem 51: 5663-79 (2008)


Article DOI: 10.1021/jm8004527
BindingDB Entry DOI: 10.7270/Q29G5K3H
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM25012
PNG
(4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(pip...)
Show SMILES CCn1c(nc2c(ncc(OC3CCNCC3)c12)C#CC(C)(C)O)-c1nonc1N
Show InChI InChI=1S/C20H25N7O3/c1-4-27-17-14(29-12-6-9-22-10-7-12)11-23-13(5-8-20(2,3)28)15(17)24-19(27)16-18(21)26-30-25-16/h11-12,22,28H,4,6-7,9-10H2,1-3H3,(H2,21,26)
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n/an/a 8n/an/an/an/a7.522



GlaxoSmithKline



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from radiolabeled AT...


J Med Chem 51: 5663-79 (2008)


Article DOI: 10.1021/jm8004527
BindingDB Entry DOI: 10.7270/Q29G5K3H
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (Human))
BDBM25013
PNG
(4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S...)
Show SMILES CCn1c(nc2c(ncc(OC[C@H]3CCCNC3)c12)C#CC(C)(C)O)-c1nonc1N |r|
Show InChI InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from radiolabeled AT...


J Med Chem 51: 5663-79 (2008)


Article DOI: 10.1021/jm8004527
BindingDB Entry DOI: 10.7270/Q29G5K3H
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM25007
PNG
(4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(4-aminobuto...)
Show SMILES CCn1c(nc2c(ncc(OCCCCN)c12)C#CC(C)(C)O)-c1nonc1N
Show InChI InChI=1S/C19H25N7O3/c1-4-26-16-13(28-10-6-5-9-20)11-22-12(7-8-19(2,3)27)14(16)23-18(26)15-17(21)25-29-24-15/h11,27H,4-6,9-10,20H2,1-3H3,(H2,21,25)
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GlaxoSmithKline



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from radiolabeled AT...


J Med Chem 51: 5663-79 (2008)


Article DOI: 10.1021/jm8004527
BindingDB Entry DOI: 10.7270/Q29G5K3H
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM25007
PNG
(4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(4-aminobuto...)
Show SMILES CCn1c(nc2c(ncc(OCCCCN)c12)C#CC(C)(C)O)-c1nonc1N
Show InChI InChI=1S/C19H25N7O3/c1-4-26-16-13(28-10-6-5-9-20)11-22-12(7-8-19(2,3)27)14(16)23-18(26)15-17(21)25-29-24-15/h11,27H,4-6,9-10,20H2,1-3H3,(H2,21,25)
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GlaxoSmithKline



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from radiolabeled AT...


J Med Chem 51: 5663-79 (2008)


Article DOI: 10.1021/jm8004527
BindingDB Entry DOI: 10.7270/Q29G5K3H
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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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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GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED

US Patent




US Patent US9790212 (2017)

More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259341
PNG
(US9505745, 18 | US9790212, Example 18)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)C)c1scc(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C |r,wU:6.9,wD:3.2,(7.97,-10.65,;6.88,-9.56,;5.4,-9.96,;5,-11.45,;3.51,-11.84,;3.11,-13.33,;4.2,-14.42,;5.69,-14.02,;6.09,-12.53,;3.8,-15.91,;4.89,-17,;2.31,-16.31,;4.31,-8.87,;2.77,-8.87,;2.29,-7.4,;3.54,-6.5,;3.54,-4.96,;2.2,-4.19,;4.87,-4.19,;4.87,-2.65,;6.2,-1.88,;7.54,-2.65,;7.54,-4.19,;8.87,-4.96,;8.87,-1.88,;8.87,-.34,;10.21,.43,;7.54,.43,;6.2,-.34,;4.87,.43,;4.78,-7.4,;6.27,-7.01,)|
Show InChI InChI=1/C24H36N4O3S/c1-7-28(18-10-8-17(9-11-18)27(4)5)24-16(3)20(14-32-24)22(29)25-13-19-21(31-6)12-15(2)26-23(19)30/h12,14,17-18H,7-11,13H2,1-6H3,(H,25,29)(H,26,30)/t17-,18-
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GlaxoSmithKline Intellectual Property (No. 2) Limited

US Patent


Assay Description
Protocol 1: Compounds contained herein were evaluated for their ability to inhibit the methyltransferase activity of EZH2 within the PRC2 complex. Hu...


US Patent US9505745 (2016)


BindingDB Entry DOI: 10.7270/Q23B5Z3T
More data for this
Ligand-Target Pair
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


Assay Description
Protocol 1: Compounds contained herein were evaluated for their ability to inhibit the methyltransferase activity of EZH2 within the PRC2 complex. Hu...


US Patent US9505745 (2016)


BindingDB Entry DOI: 10.7270/Q23B5Z3T
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


Assay Description
Protocol 1: Compounds contained herein were evaluated for their ability to inhibit the methyltransferase activity of EZH2 within the PRC2 complex. Hu...


US Patent US9505745 (2016)


BindingDB Entry DOI: 10.7270/Q23B5Z3T
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


Assay Description
Protocol 2: Compounds contained herein were evaluated for their ability to inhibit the methyltransferase activity of EZH2 within the PRC2 complex. Hu...


US Patent US9505745 (2016)


BindingDB Entry DOI: 10.7270/Q23B5Z3T
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


Assay Description
Protocol 2: Compounds contained herein were evaluated for their ability to inhibit the methyltransferase activity of EZH2 within the PRC2 complex. Hu...


US Patent US9505745 (2016)


BindingDB Entry DOI: 10.7270/Q23B5Z3T
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


Assay Description
Protocol 2: Compounds contained herein were evaluated for their ability to inhibit the methyltransferase activity of EZH2 within the PRC2 complex. Hu...


US Patent US9505745 (2016)


BindingDB Entry DOI: 10.7270/Q23B5Z3T
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


Assay Description
Protocol 2: Compounds contained herein were evaluated for their ability to inhibit the methyltransferase activity of EZH2 within the PRC2 complex. Hu...


US Patent US9505745 (2016)


BindingDB Entry DOI: 10.7270/Q23B5Z3T
More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM347682
PNG
(N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)met...)
Show SMILES CCN(C1CC[C@@H](CC1)N(C)C)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C |r,wU:6.9,(4.8,8.93,;4.03,7.6,;2.49,7.6,;1.72,6.27,;.18,6.27,;-.59,4.93,;.18,3.6,;1.72,3.6,;2.49,4.93,;-.59,2.27,;.18,.93,;-2.13,2.27,;1.72,8.93,;.18,8.93,;-.3,10.4,;.95,11.3,;.95,12.84,;2.28,13.61,;-.39,13.61,;-.39,15.15,;-1.72,15.92,;-1.72,17.46,;-.39,18.23,;-3.05,18.23,;-4.39,17.46,;-5.72,18.23,;-4.39,15.92,;-3.05,15.15,;-3.05,13.61,;2.19,10.4,;3.53,11.17,)|
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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))
BDBM347682
PNG
(N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)met...)
Show SMILES CCN(C1CC[C@@H](CC1)N(C)C)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C |r,wU:6.9,(4.8,8.93,;4.03,7.6,;2.49,7.6,;1.72,6.27,;.18,6.27,;-.59,4.93,;.18,3.6,;1.72,3.6,;2.49,4.93,;-.59,2.27,;.18,.93,;-2.13,2.27,;1.72,8.93,;.18,8.93,;-.3,10.4,;.95,11.3,;.95,12.84,;2.28,13.61,;-.39,13.61,;-.39,15.15,;-1.72,15.92,;-1.72,17.46,;-.39,18.23,;-3.05,18.23,;-4.39,17.46,;-5.72,18.23,;-4.39,15.92,;-3.05,15.15,;-3.05,13.61,;2.19,10.4,;3.53,11.17,)|
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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))
BDBM259335
PNG
(US9505745, 12 | US9790212, Example 12)
Show SMILES CCN(C1CCNCC1)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
Show InChI InChI=1S/C21H30N4O2S/c1-5-25(16-6-8-22-9-7-16)21-15(4)18(12-28-21)19(26)23-11-17-13(2)10-14(3)24-20(17)27/h10,12,16,22H,5-9,11H2,1-4H3,(H,23,26)(H,24,27)
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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
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
PRC2 complex


(Homo sapiens (Human))
BDBM259341
PNG
(US9505745, 18 | US9790212, Example 18)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)C)c1scc(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C |r,wU:6.9,wD:3.2,(7.97,-10.65,;6.88,-9.56,;5.4,-9.96,;5,-11.45,;3.51,-11.84,;3.11,-13.33,;4.2,-14.42,;5.69,-14.02,;6.09,-12.53,;3.8,-15.91,;4.89,-17,;2.31,-16.31,;4.31,-8.87,;2.77,-8.87,;2.29,-7.4,;3.54,-6.5,;3.54,-4.96,;2.2,-4.19,;4.87,-4.19,;4.87,-2.65,;6.2,-1.88,;7.54,-2.65,;7.54,-4.19,;8.87,-4.96,;8.87,-1.88,;8.87,-.34,;10.21,.43,;7.54,.43,;6.2,-.34,;4.87,.43,;4.78,-7.4,;6.27,-7.01,)|
Show InChI InChI=1/C24H36N4O3S/c1-7-28(18-10-8-17(9-11-18)27(4)5)24-16(3)20(14-32-24)22(29)25-13-19-21(31-6)12-15(2)26-23(19)30/h12,14,17-18H,7-11,13H2,1-6H3,(H,25,29)(H,26,30)/t17-,18-
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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))
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
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM25008
PNG
(4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(pip...)
Show SMILES CCn1c(nc2c(ncc(OCC3CCNCC3)c12)C#CC(C)(C)O)-c1nonc1N
Show InChI InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-9-23-10-7-13)11-24-14(5-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4,6-7,9-10,12H2,1-3H3,(H2,22,27)
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n/an/a 10n/an/an/an/a7.522



GlaxoSmithKline



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from radiolabeled AT...


J Med Chem 51: 5663-79 (2008)


Article DOI: 10.1021/jm8004527
BindingDB Entry DOI: 10.7270/Q29G5K3H
More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259330
PNG
(US9505745, 7)
Show SMILES CCN([C@@H]1CC[C@@H](CC1)N(C)C)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C |r,wU:3.2,6.9,(5.26,-.65,;4.49,-1.98,;2.95,-1.98,;2.18,-3.32,;.64,-3.32,;-.13,-4.65,;.64,-5.98,;2.18,-5.98,;2.95,-4.65,;-.13,-7.32,;-1.67,-7.32,;.64,-8.65,;2.18,-.65,;.64,-.65,;.16,.82,;1.41,1.72,;1.41,3.26,;2.74,4.03,;.08,4.03,;.08,5.57,;-1.26,6.34,;-1.26,7.88,;.08,8.65,;-2.59,8.65,;-3.93,7.88,;-5.26,8.65,;-3.93,6.34,;-2.59,5.57,;-2.59,4.03,;2.66,.82,;3.99,1.59,)|
Show InChI InChI=1/C24H36N4O2S/c1-7-28(19-10-8-18(9-11-19)27(5)6)24-17(4)21(14-31-24)22(29)25-13-20-15(2)12-16(3)26-23(20)30/h12,14,18-19H,7-11,13H2,1-6H3,(H,25,29)(H,26,30)/t18-,19+
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property (No. 2) Limited

US Patent


Assay Description
Protocol 1: Compounds contained herein were evaluated for their ability to inhibit the methyltransferase activity of EZH2 within the PRC2 complex. Hu...


US Patent US9505745 (2016)


BindingDB Entry DOI: 10.7270/Q23B5Z3T
More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259331
PNG
(US9505745, 8)
Show SMILES CCN([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,(5.26,-.65,;4.49,-1.98,;2.95,-1.98,;2.18,-3.32,;.64,-3.32,;-.13,-4.65,;.64,-5.98,;2.18,-5.98,;2.95,-4.65,;-.13,-7.32,;-1.67,-7.32,;.64,-8.65,;2.18,-.65,;.64,-.65,;.16,.82,;1.41,1.72,;1.41,3.26,;2.74,4.03,;.08,4.03,;.08,5.57,;-1.26,6.34,;-1.26,7.88,;.08,8.65,;-2.59,8.65,;-3.93,7.88,;-5.26,8.65,;-3.93,6.34,;-2.59,5.57,;-2.59,4.03,;2.66,.82,;3.99,1.59,)|
Show InChI InChI=1/C24H36N4O2S/c1-7-28(19-10-8-18(9-11-19)27(5)6)24-17(4)21(14-31-24)22(29)25-13-20-15(2)12-16(3)26-23(20)30/h12,14,18-19H,7-11,13H2,1-6H3,(H,25,29)(H,26,30)/t18-,19-
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GlaxoSmithKline Intellectual Property (No. 2) Limited

US Patent


Assay Description
Protocol 1: Compounds contained herein were evaluated for their ability to inhibit the methyltransferase activity of EZH2 within the PRC2 complex. Hu...


US Patent US9505745 (2016)


BindingDB Entry DOI: 10.7270/Q23B5Z3T
More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259335
PNG
(US9505745, 12 | US9790212, Example 12)
Show SMILES CCN(C1CCNCC1)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
Show InChI InChI=1S/C21H30N4O2S/c1-5-25(16-6-8-22-9-7-16)21-15(4)18(12-28-21)19(26)23-11-17-13(2)10-14(3)24-20(17)27/h10,12,16,22H,5-9,11H2,1-4H3,(H,23,26)(H,24,27)
PDB

UniProtKB/SwissProt

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UniChem
US Patent
n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property (No. 2) Limited

US Patent


Assay Description
Protocol 1: Compounds contained herein were evaluated for their ability to inhibit the methyltransferase activity of EZH2 within the PRC2 complex. Hu...


US Patent US9505745 (2016)


BindingDB Entry DOI: 10.7270/Q23B5Z3T
More data for this
Ligand-Target Pair
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