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PDB code 3O96

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 7 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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
AKT/p21CIP1

  (442/442 = 100%)
(Homo sapiens (human))
BDBM15169
PNG
(1-{1-[(4-{7-phenyl-1H-imidazo[4,5-g]quinoxalin-6-y...)
Show SMILES O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(cc2)-c2nc3cc4[nH]cnc4cc3nc2-c2ccccc2)CC1
Show InChI InChI=1S/C34H29N7O/c42-34-39-26-8-4-5-9-31(26)41(34)25-14-16-40(17-15-25)20-22-10-12-24(13-11-22)33-32(23-6-2-1-3-7-23)37-29-18-27-28(36-21-35-27)19-30(29)38-33/h1-13,18-19,21,25H,14-17,20H2,(H,35,36)(H,39,42)
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n/an/a 58n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
Purified recombinant human Akt1, Akt2, and Akt3 proteins were monitored for kinase activity in the presence or absence of Akt inhibitors in a 96-well...


Bioorg Med Chem Lett 15: 761-4 (2005)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
AKT/p21CIP1

  (442/442 = 100%)
(Homo sapiens (human))
BDBM15169
PNG
(1-{1-[(4-{7-phenyl-1H-imidazo[4,5-g]quinoxalin-6-y...)
Show SMILES O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(cc2)-c2nc3cc4[nH]cnc4cc3nc2-c2ccccc2)CC1
Show InChI InChI=1S/C34H29N7O/c42-34-39-26-8-4-5-9-31(26)41(34)25-14-16-40(17-15-25)20-22-10-12-24(13-11-22)33-32(23-6-2-1-3-7-23)37-29-18-27-28(36-21-35-27)19-30(29)38-33/h1-13,18-19,21,25H,14-17,20H2,(H,35,36)(H,39,42)
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n/an/a 58n/an/an/an/an/an/a



Schering-Plough

Curated by ChEMBL


Assay Description
Inhibition of Akt1


J Med Chem 53: 1413-37 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
AKT/p21CIP1

  (442/442 = 100%)
(Homo sapiens (human))
BDBM15169
PNG
(1-{1-[(4-{7-phenyl-1H-imidazo[4,5-g]quinoxalin-6-y...)
Show SMILES O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(cc2)-c2nc3cc4[nH]cnc4cc3nc2-c2ccccc2)CC1
Show InChI InChI=1S/C34H29N7O/c42-34-39-26-8-4-5-9-31(26)41(34)25-14-16-40(17-15-25)20-22-10-12-24(13-11-22)33-32(23-6-2-1-3-7-23)37-29-18-27-28(36-21-35-27)19-30(29)38-33/h1-13,18-19,21,25H,14-17,20H2,(H,35,36)(H,39,42)
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n/an/a 58n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Akt1


Bioorg Med Chem Lett 18: 2211-4 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
AKT/p21CIP1

  (442/442 = 100%)
(Homo sapiens (human))
BDBM15169
PNG
(1-{1-[(4-{7-phenyl-1H-imidazo[4,5-g]quinoxalin-6-y...)
Show SMILES O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(cc2)-c2nc3cc4[nH]cnc4cc3nc2-c2ccccc2)CC1
Show InChI InChI=1S/C34H29N7O/c42-34-39-26-8-4-5-9-31(26)41(34)25-14-16-40(17-15-25)20-22-10-12-24(13-11-22)33-32(23-6-2-1-3-7-23)37-29-18-27-28(36-21-35-27)19-30(29)38-33/h1-13,18-19,21,25H,14-17,20H2,(H,35,36)(H,39,42)
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n/an/a 58n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Akt1


Bioorg Med Chem Lett 18: 3178-82 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
AKT/p21CIP1

  (442/442 = 100%)
(Homo sapiens (human))
BDBM15169
PNG
(1-{1-[(4-{7-phenyl-1H-imidazo[4,5-g]quinoxalin-6-y...)
Show SMILES O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(cc2)-c2nc3cc4[nH]cnc4cc3nc2-c2ccccc2)CC1
Show InChI InChI=1S/C34H29N7O/c42-34-39-26-8-4-5-9-31(26)41(34)25-14-16-40(17-15-25)20-22-10-12-24(13-11-22)33-32(23-6-2-1-3-7-23)37-29-18-27-28(36-21-35-27)19-30(29)38-33/h1-13,18-19,21,25H,14-17,20H2,(H,35,36)(H,39,42)
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n/an/a 58n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Akt1


Bioorg Med Chem Lett 18: 49-53 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
AKT/p21CIP1

  (442/442 = 100%)
(Homo sapiens (human))
BDBM15169
PNG
(1-{1-[(4-{7-phenyl-1H-imidazo[4,5-g]quinoxalin-6-y...)
Show SMILES O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(cc2)-c2nc3cc4[nH]cnc4cc3nc2-c2ccccc2)CC1
Show InChI InChI=1S/C34H29N7O/c42-34-39-26-8-4-5-9-31(26)41(34)25-14-16-40(17-15-25)20-22-10-12-24(13-11-22)33-32(23-6-2-1-3-7-23)37-29-18-27-28(36-21-35-27)19-30(29)38-33/h1-13,18-19,21,25H,14-17,20H2,(H,35,36)(H,39,42)
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n/an/a 200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Akt1 by cell-based assay


Bioorg Med Chem Lett 18: 3178-82 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
AKT/p21CIP1

  (442/442 = 100%)
(Homo sapiens (human))
BDBM15169
PNG
(1-{1-[(4-{7-phenyl-1H-imidazo[4,5-g]quinoxalin-6-y...)
Show SMILES O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(cc2)-c2nc3cc4[nH]cnc4cc3nc2-c2ccccc2)CC1
Show InChI InChI=1S/C34H29N7O/c42-34-39-26-8-4-5-9-31(26)41(34)25-14-16-40(17-15-25)20-22-10-12-24(13-11-22)33-32(23-6-2-1-3-7-23)37-29-18-27-28(36-21-35-27)19-30(29)38-33/h1-13,18-19,21,25H,14-17,20H2,(H,35,36)(H,39,42)
PDB
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PubMed
n/an/a 305n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Akt1 by cell-based IPKA assay


Bioorg Med Chem Lett 18: 49-53 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output