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Compile Data Set for Download or QSAR

Found 228 hits from ArQule Inc.   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397798
PNG
(CHEMBL2177836)
Show SMILES CC(=O)Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CNC(=O)c4cccc(F)c4)cc3)c2n1
Show InChI InChI=1S/C33H26FN7O2/c1-20(42)38-25-8-3-5-22(18-25)28-14-15-29-32(39-28)41(31(40-29)27-9-4-16-36-30(27)35)26-12-10-21(11-13-26)19-37-33(43)23-6-2-7-24(34)17-23/h2-18H,19H2,1H3,(H2,35,36)(H,37,43)(H,38,42)
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n/an/a 5n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397783
PNG
(CHEMBL2177833)
Show SMILES Nc1ncccc1-c1nc2cc(cnc2n1-c1ccc(CNC(=O)c2cccc(F)c2)cc1)-c1cccnc1
Show InChI InChI=1S/C30H22FN7O/c31-23-6-1-4-20(14-23)30(39)36-16-19-8-10-24(11-9-19)38-28(25-7-3-13-34-27(25)32)37-26-15-22(18-35-29(26)38)21-5-2-12-33-17-21/h1-15,17-18H,16H2,(H2,32,34)(H,36,39)
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n/an/a 5.20n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397780
PNG
(CHEMBL2177831)
Show SMILES Nc1ncccc1-c1nc2cc(cnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1)-c1cccnc1
Show InChI InChI=1S/C30H23N7O/c31-27-25(9-5-15-33-27)28-36-26-16-23(22-8-4-14-32-18-22)19-34-29(26)37(28)24-12-10-20(11-13-24)17-35-30(38)21-6-2-1-3-7-21/h1-16,18-19H,17H2,(H2,31,33)(H,35,38)
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n/an/a 8n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397800
PNG
(CHEMBL2177817)
Show SMILES Nc1ncccc1-c1nc2cccnc2n1-c1ccc(NC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C24H18N6O/c25-21-19(8-4-14-26-21)22-29-20-9-5-15-27-23(20)30(22)18-12-10-17(11-13-18)28-24(31)16-6-2-1-3-7-16/h1-15H,(H2,25,26)(H,28,31)
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n/an/a 14n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (human))
BDBM50397794
PNG
(CHEMBL2177827)
Show SMILES CC(=O)Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CC(=O)Nc4ccccc4)cc3)c2n1
Show InChI InChI=1S/C33H27N7O2/c1-21(41)36-25-10-5-7-23(20-25)28-16-17-29-33(38-28)40(32(39-29)27-11-6-18-35-31(27)34)26-14-12-22(13-15-26)19-30(42)37-24-8-3-2-4-9-24/h2-18,20H,19H2,1H3,(H2,34,35)(H,36,41)(H,37,42)
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n/an/a 15n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt2 (1 to 481) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397796
PNG
(CHEMBL2177828)
Show SMILES CC(=O)Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CC(=O)Nc4cccc(F)c4)cc3)c2n1
Show InChI InChI=1S/C33H26FN7O2/c1-20(42)37-24-7-2-5-22(18-24)28-14-15-29-33(39-28)41(32(40-29)27-9-4-16-36-31(27)35)26-12-10-21(11-13-26)17-30(43)38-25-8-3-6-23(34)19-25/h2-16,18-19H,17H2,1H3,(H2,35,36)(H,37,42)(H,38,43)
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n/an/a 15n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt 1 in human A2780 cells assessed as phosphorylation of Akt at T308 after 2 hrs by Western Blot analysis


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397782
PNG
(CHEMBL2177834)
Show SMILES CC(=O)Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CNC(=O)c4ccccc4)cc3)c2n1
Show InChI InChI=1S/C33H27N7O2/c1-21(41)37-25-10-5-9-24(19-25)28-16-17-29-32(38-28)40(31(39-29)27-11-6-18-35-30(27)34)26-14-12-22(13-15-26)20-36-33(42)23-7-3-2-4-8-23/h2-19H,20H2,1H3,(H2,34,35)(H,36,42)(H,37,41)
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n/an/a 15n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397794
PNG
(CHEMBL2177827)
Show SMILES CC(=O)Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CC(=O)Nc4ccccc4)cc3)c2n1
Show InChI InChI=1S/C33H27N7O2/c1-21(41)36-25-10-5-7-23(20-25)28-16-17-29-33(38-28)40(32(39-29)27-11-6-18-35-31(27)34)26-14-12-22(13-15-26)19-30(42)37-24-8-3-2-4-9-24/h2-18,20H,19H2,1H3,(H2,34,35)(H,36,41)(H,37,42)
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n/an/a 16n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397796
PNG
(CHEMBL2177828)
Show SMILES CC(=O)Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CC(=O)Nc4cccc(F)c4)cc3)c2n1
Show InChI InChI=1S/C33H26FN7O2/c1-20(42)37-24-7-2-5-22(18-24)28-14-15-29-33(39-28)41(32(40-29)27-9-4-16-36-31(27)35)26-12-10-21(11-13-26)17-30(43)38-25-8-3-6-23(34)19-25/h2-16,18-19H,17H2,1H3,(H2,35,36)(H,37,42)(H,38,43)
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n/an/a 17n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (human))
BDBM50397798
PNG
(CHEMBL2177836)
Show SMILES CC(=O)Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CNC(=O)c4cccc(F)c4)cc3)c2n1
Show InChI InChI=1S/C33H26FN7O2/c1-20(42)38-25-8-3-5-22(18-25)28-14-15-29-32(39-28)41(31(40-29)27-9-4-16-36-30(27)35)26-12-10-21(11-13-26)19-37-33(43)23-6-2-7-24(34)17-23/h2-18H,19H2,1H3,(H2,35,36)(H,37,43)(H,38,42)
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n/an/a 18n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt2 (1 to 481) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
Methionyl-tRNA synthetase


(Homo sapiens)
BDBM50143330
PNG
((S)-1-{1-[2-(2,4-Dichloro-phenyl)-5-oxo-oxazol-(4Z...)
Show SMILES CC\C(N1CC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)=C1\N=C(OC1=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C25H24Cl2N4O5/c1-2-19(21-25(35)36-24(30-21)16-8-5-14(26)12-17(16)27)31-10-9-20(31)23(34)29-18(22(28)33)11-13-3-6-15(32)7-4-13/h3-8,12,18,20,32H,2,9-11H2,1H3,(H2,28,33)(H,29,34)/b21-19-/t18-,20-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)


Bioorg Med Chem Lett 14: 1909-11 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.094
BindingDB Entry DOI: 10.7270/Q2NG4Q2F
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397790
PNG
(CHEMBL2177819)
Show SMILES Nc1ncccc1-c1nc2cccnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C25H20N6O/c26-22-20(8-4-14-27-22)23-30-21-9-5-15-28-24(21)31(23)19-12-10-17(11-13-19)16-29-25(32)18-6-2-1-3-7-18/h1-15H,16H2,(H2,26,27)(H,29,32)
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n/an/a 23n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (human))
BDBM50397796
PNG
(CHEMBL2177828)
Show SMILES CC(=O)Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CC(=O)Nc4cccc(F)c4)cc3)c2n1
Show InChI InChI=1S/C33H26FN7O2/c1-20(42)37-24-7-2-5-22(18-24)28-14-15-29-33(39-28)41(32(40-29)27-9-4-16-36-31(27)35)26-12-10-21(11-13-26)17-30(43)38-25-8-3-6-23(34)19-25/h2-16,18-19H,17H2,1H3,(H2,35,36)(H,37,42)(H,38,43)
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n/an/a 24n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt2 (1 to 481) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397793
PNG
(CHEMBL2177835)
Show SMILES Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(CNC(=O)c2ccccc2)cc1)-c1ccccc1
Show InChI InChI=1S/C31H24N6O/c32-28-25(12-7-19-33-28)29-36-27-18-17-26(22-8-3-1-4-9-22)35-30(27)37(29)24-15-13-21(14-16-24)20-34-31(38)23-10-5-2-6-11-23/h1-19H,20H2,(H2,32,33)(H,34,38)
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n/an/a 24n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (human))
BDBM50397792
PNG
(CHEMBL2177829)
Show SMILES Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(CC(=O)Nc2ccccc2)cc1)-c1cccnc1
Show InChI InChI=1S/C30H23N7O/c31-28-24(9-5-17-33-28)29-36-26-15-14-25(21-6-4-16-32-19-21)35-30(26)37(29)23-12-10-20(11-13-23)18-27(38)34-22-7-2-1-3-8-22/h1-17,19H,18H2,(H2,31,33)(H,34,38)
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n/an/a 25n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt2 (1 to 481) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397799
PNG
(CHEMBL2177825)
Show SMILES Nc1ncccc1-c1nc2cc(Br)cnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C25H19BrN6O/c26-18-13-21-24(29-15-18)32(23(31-21)20-7-4-12-28-22(20)27)19-10-8-16(9-11-19)14-30-25(33)17-5-2-1-3-6-17/h1-13,15H,14H2,(H2,27,28)(H,30,33)
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n/an/a 27n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (human))
BDBM50397783
PNG
(CHEMBL2177833)
Show SMILES Nc1ncccc1-c1nc2cc(cnc2n1-c1ccc(CNC(=O)c2cccc(F)c2)cc1)-c1cccnc1
Show InChI InChI=1S/C30H22FN7O/c31-23-6-1-4-20(14-23)30(39)36-16-19-8-10-24(11-9-19)38-28(25-7-3-13-34-27(25)32)37-26-15-22(18-35-29(26)38)21-5-2-12-33-17-21/h1-15,17-18H,16H2,(H2,32,34)(H,36,39)
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n/an/a 27n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt2 (1 to 481) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397798
PNG
(CHEMBL2177836)
Show SMILES CC(=O)Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CNC(=O)c4cccc(F)c4)cc3)c2n1
Show InChI InChI=1S/C33H26FN7O2/c1-20(42)38-25-8-3-5-22(18-25)28-14-15-29-32(39-28)41(31(40-29)27-9-4-16-36-30(27)35)26-12-10-21(11-13-26)19-37-33(43)23-6-2-7-24(34)17-23/h2-18H,19H2,1H3,(H2,35,36)(H,37,43)(H,38,42)
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n/an/a 27n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt1 in human A2780 cells assessed as phosphorylation of Akt at S473 after 2 hrs by Western Blot analysis


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397788
PNG
(CHEMBL2177818)
Show SMILES Nc1ncccc1-c1nc2cccnc2n1-c1ccc(CC(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C25H20N6O/c26-23-20(8-4-14-27-23)24-30-21-9-5-15-28-25(21)31(24)19-12-10-17(11-13-19)16-22(32)29-18-6-2-1-3-7-18/h1-15H,16H2,(H2,26,27)(H,29,32)
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n/an/a 28n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397787
PNG
(CHEMBL2177832)
Show SMILES Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(CNC(=O)c2ccccc2)cc1)-c1cccnc1
Show InChI InChI=1S/C30H23N7O/c31-27-24(9-5-17-33-27)28-36-26-15-14-25(22-8-4-16-32-19-22)35-29(26)37(28)23-12-10-20(11-13-23)18-34-30(38)21-6-2-1-3-7-21/h1-17,19H,18H2,(H2,31,33)(H,34,38)
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n/an/a 28n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (human))
BDBM50397780
PNG
(CHEMBL2177831)
Show SMILES Nc1ncccc1-c1nc2cc(cnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1)-c1cccnc1
Show InChI InChI=1S/C30H23N7O/c31-27-25(9-5-15-33-27)28-36-26-16-23(22-8-4-14-32-18-22)19-34-29(26)37(28)24-12-10-20(11-13-24)17-35-30(38)21-6-2-1-3-7-21/h1-16,18-19H,17H2,(H2,31,33)(H,35,38)
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n/an/a 30n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt2 (1 to 481) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397798
PNG
(CHEMBL2177836)
Show SMILES CC(=O)Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CNC(=O)c4cccc(F)c4)cc3)c2n1
Show InChI InChI=1S/C33H26FN7O2/c1-20(42)38-25-8-3-5-22(18-25)28-14-15-29-32(39-28)41(31(40-29)27-9-4-16-36-30(27)35)26-12-10-21(11-13-26)19-37-33(43)23-6-2-7-24(34)17-23/h2-18H,19H2,1H3,(H2,35,36)(H,37,43)(H,38,42)
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n/an/a 32n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt 1 in human A2780 cells assessed as phosphorylation of Akt at T308 after 2 hrs by Western Blot analysis


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase AKT


(Homo sapiens (human))
BDBM50397787
PNG
(CHEMBL2177832)
Show SMILES Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(CNC(=O)c2ccccc2)cc1)-c1cccnc1
Show InChI InChI=1S/C30H23N7O/c31-27-24(9-5-17-33-27)28-36-26-15-14-25(22-8-4-16-32-19-22)35-29(26)37(28)23-12-10-20(11-13-23)18-34-30(38)21-6-2-1-3-7-21/h1-17,19H,18H2,(H2,31,33)(H,34,38)
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n/an/a 32n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt2 (1 to 481) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397779
PNG
(CHEMBL2177830)
Show SMILES Nc1ncccc1-c1nc2cc(cnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1)-c1ccccc1
Show InChI InChI=1S/C31H24N6O/c32-28-26(12-7-17-33-28)29-36-27-18-24(22-8-3-1-4-9-22)20-34-30(27)37(29)25-15-13-21(14-16-25)19-35-31(38)23-10-5-2-6-11-23/h1-18,20H,19H2,(H2,32,33)(H,35,38)
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n/an/a 33n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397787
PNG
(CHEMBL2177832)
Show SMILES Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(CNC(=O)c2ccccc2)cc1)-c1cccnc1
Show InChI InChI=1S/C30H23N7O/c31-27-24(9-5-17-33-27)28-36-26-15-14-25(22-8-4-16-32-19-22)35-29(26)37(28)23-12-10-20(11-13-23)18-34-30(38)21-6-2-1-3-7-21/h1-17,19H,18H2,(H2,31,33)(H,34,38)
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n/an/a 34n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt1 in human A2780 cells assessed as phosphorylation of Akt at S473 after 2 hrs by Western Blot analysis


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (human))
BDBM50397793
PNG
(CHEMBL2177835)
Show SMILES Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(CNC(=O)c2ccccc2)cc1)-c1ccccc1
Show InChI InChI=1S/C31H24N6O/c32-28-25(12-7-19-33-28)29-36-27-18-17-26(22-8-3-1-4-9-22)35-30(27)37(29)24-15-13-21(14-16-24)20-34-31(38)23-10-5-2-6-11-23/h1-19H,20H2,(H2,32,33)(H,34,38)
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n/an/a 35n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt2 (1 to 481) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
Methionyl-tRNA synthetase


(Homo sapiens)
BDBM50143333
PNG
((S)-1-{1-[2-(2,4-Dichloro-phenyl)-5-oxo-oxazol-(4Z...)
Show SMILES CCC\C(N1CC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)=C1\N=C(OC1=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C26H26Cl2N4O5/c1-2-3-20(22-26(36)37-25(31-22)17-9-6-15(27)13-18(17)28)32-11-10-21(32)24(35)30-19(23(29)34)12-14-4-7-16(33)8-5-14/h4-9,13,19,21,33H,2-3,10-12H2,1H3,(H2,29,34)(H,30,35)/b22-20-/t19-,21-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)


Bioorg Med Chem Lett 14: 1909-11 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.094
BindingDB Entry DOI: 10.7270/Q2NG4Q2F
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397798
PNG
(CHEMBL2177836)
Show SMILES CC(=O)Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CNC(=O)c4cccc(F)c4)cc3)c2n1
Show InChI InChI=1S/C33H26FN7O2/c1-20(42)38-25-8-3-5-22(18-25)28-14-15-29-32(39-28)41(31(40-29)27-9-4-16-36-30(27)35)26-12-10-21(11-13-26)19-37-33(43)23-6-2-7-24(34)17-23/h2-18H,19H2,1H3,(H2,35,36)(H,37,43)(H,38,42)
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n/an/a 44n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt1 in human AN3CA cells assessed as phosphorylation of Akt at S473 after 2 hrs by Western Blot analysis


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397798
PNG
(CHEMBL2177836)
Show SMILES CC(=O)Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CNC(=O)c4cccc(F)c4)cc3)c2n1
Show InChI InChI=1S/C33H26FN7O2/c1-20(42)38-25-8-3-5-22(18-25)28-14-15-29-32(39-28)41(31(40-29)27-9-4-16-36-30(27)35)26-12-10-21(11-13-26)19-37-33(43)23-6-2-7-24(34)17-23/h2-18H,19H2,1H3,(H2,35,36)(H,37,43)(H,38,42)
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n/an/a 45n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt 1 in human AN3CA cells assessed as phosphorylation of Akt at T308 after 2 hrs by Western Blot analysis


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397794
PNG
(CHEMBL2177827)
Show SMILES CC(=O)Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CC(=O)Nc4ccccc4)cc3)c2n1
Show InChI InChI=1S/C33H27N7O2/c1-21(41)36-25-10-5-7-23(20-25)28-16-17-29-33(38-28)40(32(39-29)27-11-6-18-35-31(27)34)26-14-12-22(13-15-26)19-30(42)37-24-8-3-2-4-9-24/h2-18,20H,19H2,1H3,(H2,34,35)(H,36,41)(H,37,42)
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n/an/a 46n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt1 in human A2780 cells assessed as phosphorylation of Akt at S473 after 2 hrs by Western Blot analysis


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397783
PNG
(CHEMBL2177833)
Show SMILES Nc1ncccc1-c1nc2cc(cnc2n1-c1ccc(CNC(=O)c2cccc(F)c2)cc1)-c1cccnc1
Show InChI InChI=1S/C30H22FN7O/c31-23-6-1-4-20(14-23)30(39)36-16-19-8-10-24(11-9-19)38-28(25-7-3-13-34-27(25)32)37-26-15-22(18-35-29(26)38)21-5-2-12-33-17-21/h1-15,17-18H,16H2,(H2,32,34)(H,36,39)
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n/an/a 46n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt1 in human AN3CA cells assessed as phosphorylation of Akt at S473 after 2 hrs by Western Blot analysis


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397794
PNG
(CHEMBL2177827)
Show SMILES CC(=O)Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CC(=O)Nc4ccccc4)cc3)c2n1
Show InChI InChI=1S/C33H27N7O2/c1-21(41)36-25-10-5-7-23(20-25)28-16-17-29-33(38-28)40(32(39-29)27-11-6-18-35-31(27)34)26-14-12-22(13-15-26)19-30(42)37-24-8-3-2-4-9-24/h2-18,20H,19H2,1H3,(H2,34,35)(H,36,41)(H,37,42)
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n/an/a 47n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt1 in human AN3CA cells assessed as phosphorylation of Akt at S473 after 2 hrs by Western Blot analysis


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (human))
BDBM50397782
PNG
(CHEMBL2177834)
Show SMILES CC(=O)Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CNC(=O)c4ccccc4)cc3)c2n1
Show InChI InChI=1S/C33H27N7O2/c1-21(41)37-25-10-5-9-24(19-25)28-16-17-29-32(38-28)40(31(39-29)27-11-6-18-35-30(27)34)26-14-12-22(13-15-26)20-36-33(42)23-7-3-2-4-8-23/h2-19H,20H2,1H3,(H2,34,35)(H,36,42)(H,37,41)
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n/an/a 47n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt2 (1 to 481) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397789
PNG
(CHEMBL2177837)
Show SMILES Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(CNC(=O)c2cccc(F)c2)cc1)-c1cccnc1
Show InChI InChI=1S/C30H22FN7O/c31-22-6-1-4-20(16-22)30(39)35-17-19-8-10-23(11-9-19)38-28(24-7-3-15-34-27(24)32)37-26-13-12-25(36-29(26)38)21-5-2-14-33-18-21/h1-16,18H,17H2,(H2,32,34)(H,35,39)
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n/an/a 47n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397794
PNG
(CHEMBL2177827)
Show SMILES CC(=O)Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CC(=O)Nc4ccccc4)cc3)c2n1
Show InChI InChI=1S/C33H27N7O2/c1-21(41)36-25-10-5-7-23(20-25)28-16-17-29-33(38-28)40(32(39-29)27-11-6-18-35-31(27)34)26-14-12-22(13-15-26)19-30(42)37-24-8-3-2-4-9-24/h2-18,20H,19H2,1H3,(H2,34,35)(H,36,41)(H,37,42)
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n/an/a 49n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt 1 in human AN3CA cells assessed as phosphorylation of Akt at T308 after 2 hrs by Western Blot analysis


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397783
PNG
(CHEMBL2177833)
Show SMILES Nc1ncccc1-c1nc2cc(cnc2n1-c1ccc(CNC(=O)c2cccc(F)c2)cc1)-c1cccnc1
Show InChI InChI=1S/C30H22FN7O/c31-23-6-1-4-20(14-23)30(39)36-16-19-8-10-24(11-9-19)38-28(25-7-3-13-34-27(25)32)37-26-15-22(18-35-29(26)38)21-5-2-12-33-17-21/h1-15,17-18H,16H2,(H2,32,34)(H,36,39)
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n/an/a 49n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt 1 in human AN3CA cells assessed as phosphorylation of Akt at T308 after 2 hrs by Western Blot analysis


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397792
PNG
(CHEMBL2177829)
Show SMILES Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(CC(=O)Nc2ccccc2)cc1)-c1cccnc1
Show InChI InChI=1S/C30H23N7O/c31-28-24(9-5-17-33-28)29-36-26-15-14-25(21-6-4-16-32-19-21)35-30(26)37(29)23-12-10-20(11-13-23)18-27(38)34-22-7-2-1-3-8-22/h1-17,19H,18H2,(H2,31,33)(H,34,38)
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n/an/a 50n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (1 to 480) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397792
PNG
(CHEMBL2177829)
Show SMILES Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(CC(=O)Nc2ccccc2)cc1)-c1cccnc1
Show InChI InChI=1S/C30H23N7O/c31-28-24(9-5-17-33-28)29-36-26-15-14-25(21-6-4-16-32-19-21)35-30(26)37(29)23-12-10-20(11-13-23)18-27(38)34-22-7-2-1-3-8-22/h1-17,19H,18H2,(H2,31,33)(H,34,38)
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n/an/a 51n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt 1 in human AN3CA cells assessed as phosphorylation of Akt at T308 after 2 hrs by Western Blot analysis


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397794
PNG
(CHEMBL2177827)
Show SMILES CC(=O)Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CC(=O)Nc4ccccc4)cc3)c2n1
Show InChI InChI=1S/C33H27N7O2/c1-21(41)36-25-10-5-7-23(20-25)28-16-17-29-33(38-28)40(32(39-29)27-11-6-18-35-31(27)34)26-14-12-22(13-15-26)19-30(42)37-24-8-3-2-4-9-24/h2-18,20H,19H2,1H3,(H2,34,35)(H,36,41)(H,37,42)
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n/an/a 54n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt 1 in human A2780 cells assessed as phosphorylation of Akt at T308 after 2 hrs by Western Blot analysis


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397783
PNG
(CHEMBL2177833)
Show SMILES Nc1ncccc1-c1nc2cc(cnc2n1-c1ccc(CNC(=O)c2cccc(F)c2)cc1)-c1cccnc1
Show InChI InChI=1S/C30H22FN7O/c31-23-6-1-4-20(14-23)30(39)36-16-19-8-10-24(11-9-19)38-28(25-7-3-13-34-27(25)32)37-26-15-22(18-35-29(26)38)21-5-2-12-33-17-21/h1-15,17-18H,16H2,(H2,32,34)(H,36,39)
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n/an/a 54n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt1 in human A2780 cells assessed as phosphorylation of Akt at S473 after 2 hrs by Western Blot analysis


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397792
PNG
(CHEMBL2177829)
Show SMILES Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(CC(=O)Nc2ccccc2)cc1)-c1cccnc1
Show InChI InChI=1S/C30H23N7O/c31-28-24(9-5-17-33-28)29-36-26-15-14-25(21-6-4-16-32-19-21)35-30(26)37(29)23-12-10-20(11-13-23)18-27(38)34-22-7-2-1-3-8-22/h1-17,19H,18H2,(H2,31,33)(H,34,38)
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n/an/a 55n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt 1 in human A2780 cells assessed as phosphorylation of Akt at T308 after 2 hrs by Western Blot analysis


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397780
PNG
(CHEMBL2177831)
Show SMILES Nc1ncccc1-c1nc2cc(cnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1)-c1cccnc1
Show InChI InChI=1S/C30H23N7O/c31-27-25(9-5-15-33-27)28-36-26-16-23(22-8-4-14-32-18-22)19-34-29(26)37(28)24-12-10-20(11-13-24)17-35-30(38)21-6-2-1-3-7-21/h1-16,18-19H,17H2,(H2,31,33)(H,35,38)
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n/an/a 62n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt 1 in human A2780 cells assessed as phosphorylation of Akt at T308 after 2 hrs by Western Blot analysis


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397792
PNG
(CHEMBL2177829)
Show SMILES Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(CC(=O)Nc2ccccc2)cc1)-c1cccnc1
Show InChI InChI=1S/C30H23N7O/c31-28-24(9-5-17-33-28)29-36-26-15-14-25(21-6-4-16-32-19-21)35-30(26)37(29)23-12-10-20(11-13-23)18-27(38)34-22-7-2-1-3-8-22/h1-17,19H,18H2,(H2,31,33)(H,34,38)
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n/an/a 65n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt1 in human A2780 cells assessed as phosphorylation of Akt at S473 after 2 hrs by Western Blot analysis


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397787
PNG
(CHEMBL2177832)
Show SMILES Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(CNC(=O)c2ccccc2)cc1)-c1cccnc1
Show InChI InChI=1S/C30H23N7O/c31-27-24(9-5-17-33-27)28-36-26-15-14-25(22-8-4-16-32-19-22)35-29(26)37(28)23-12-10-20(11-13-23)18-34-30(38)21-6-2-1-3-7-21/h1-17,19H,18H2,(H2,31,33)(H,34,38)
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n/an/a 67n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt 1 in human A2780 cells assessed as phosphorylation of Akt at T308 after 2 hrs by Western Blot analysis


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397793
PNG
(CHEMBL2177835)
Show SMILES Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(CNC(=O)c2ccccc2)cc1)-c1ccccc1
Show InChI InChI=1S/C31H24N6O/c32-28-25(12-7-19-33-28)29-36-27-18-17-26(22-8-3-1-4-9-22)35-30(27)37(29)24-15-13-21(14-16-24)20-34-31(38)23-10-5-2-6-11-23/h1-19H,20H2,(H2,32,33)(H,34,38)
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n/an/a 68n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt1 in human A2780 cells assessed as phosphorylation of Akt at S473 after 2 hrs by Western Blot analysis


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397792
PNG
(CHEMBL2177829)
Show SMILES Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(CC(=O)Nc2ccccc2)cc1)-c1cccnc1
Show InChI InChI=1S/C30H23N7O/c31-28-24(9-5-17-33-28)29-36-26-15-14-25(21-6-4-16-32-19-21)35-30(26)37(29)23-12-10-20(11-13-23)18-27(38)34-22-7-2-1-3-8-22/h1-17,19H,18H2,(H2,31,33)(H,34,38)
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n/an/a 69n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt1 in human AN3CA cells assessed as phosphorylation of Akt at S473 after 2 hrs by Western Blot analysis


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
Methionyl-tRNA synthetase


(Homo sapiens)
BDBM50143329
PNG
((S)-1-[2-(2,4-Dichloro-phenyl)-5-oxo-oxazol-(4Z)-y...)
Show SMILES NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCN1\C=C1/N=C(OC1=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C23H20Cl2N4O5/c24-13-3-6-15(16(25)10-13)22-28-18(23(33)34-22)11-29-8-7-19(29)21(32)27-17(20(26)31)9-12-1-4-14(30)5-2-12/h1-6,10-11,17,19,30H,7-9H2,(H2,26,31)(H,27,32)/b18-11-/t17-,19-/m0/s1
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n/an/a 70n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of human methionyl-tRNA synthetase (fMetRS)


Bioorg Med Chem Lett 14: 1909-11 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.094
BindingDB Entry DOI: 10.7270/Q2NG4Q2F
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50397780
PNG
(CHEMBL2177831)
Show SMILES Nc1ncccc1-c1nc2cc(cnc2n1-c1ccc(CNC(=O)c2ccccc2)cc1)-c1cccnc1
Show InChI InChI=1S/C30H23N7O/c31-27-25(9-5-15-33-27)28-36-26-16-23(22-8-4-14-32-18-22)19-34-29(26)37(28)24-12-10-20(11-13-24)17-35-30(38)21-6-2-1-3-7-21/h1-16,18-19H,17H2,(H2,31,33)(H,35,38)
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n/an/a 80n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt1 in human AN3CA cells assessed as phosphorylation of Akt at S473 after 2 hrs by Western Blot analysis


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (human))
BDBM50397789
PNG
(CHEMBL2177837)
Show SMILES Nc1ncccc1-c1nc2ccc(nc2n1-c1ccc(CNC(=O)c2cccc(F)c2)cc1)-c1cccnc1
Show InChI InChI=1S/C30H22FN7O/c31-22-6-1-4-20(16-22)30(39)35-17-19-8-10-23(11-9-19)38-28(24-7-3-15-34-27(24)32)37-26-13-12-25(36-29(26)38)21-5-2-14-33-18-21/h1-16,18H,17H2,(H2,32,34)(H,35,39)
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n/an/a 80n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Akt2 (1 to 481) expressed in Sf9 cells using biotin-GRPRTSSFAEG as substrate after 20 mins by Alpha-screen assay


J Med Chem 55: 5291-310 (2012)


Article DOI: 10.1021/jm300276x
BindingDB Entry DOI: 10.7270/Q2NK3G5J
More data for this
Ligand-Target Pair
Methionyl-tRNA synthetase


(Homo sapiens)
BDBM50143334
PNG
((S)-1-{1-[2-(4-Bromo-phenyl)-5-oxo-oxazol-(4Z)-yli...)
Show SMILES CCC\C(N1CC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)=C1\N=C(OC1=O)c1ccc(Br)cc1
Show InChI InChI=1S/C26H27BrN4O5/c1-2-3-20(22-26(35)36-25(30-22)16-6-8-17(27)9-7-16)31-13-12-21(31)24(34)29-19(23(28)33)14-15-4-10-18(32)11-5-15/h4-11,19,21,32H,2-3,12-14H2,1H3,(H2,28,33)(H,29,34)/b22-20-/t19-,21-/m0/s1
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n/an/a 87n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)


Bioorg Med Chem Lett 14: 1909-11 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.094
BindingDB Entry DOI: 10.7270/Q2NG4Q2F
More data for this
Ligand-Target Pair
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