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PDB code 3QD0

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 hits Enzyme Inhibition Constant Data   
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
3-phosphoinositide dependent protein kinase-1

  (312/312 = 100%)
(Homo sapiens (human))
BDBM50341239
PNG
((3S,6R)-1-[2-Amino-6-(3-amino-1H-indazol-6-yl)-4-p...)
Show SMILES C[C@@H]1CC[C@@H](CN1c1cc(nc(N)n1)-c1ccc2c(N)[nH]nc2c1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C24H26N8O/c1-14-7-8-16(23(33)27-17-5-3-2-4-6-17)13-32(14)21-12-19(28-24(26)29-21)15-9-10-18-20(11-15)30-31-22(18)25/h2-6,9-12,14,16H,7-8,13H2,1H3,(H,27,33)(H3,25,30,31)(H2,26,28,29)/t14-,16+/m1/s1
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n/an/a 3.20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


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


J Med Chem 54: 1871-95 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-phosphoinositide dependent protein kinase-1

  (312/312 = 100%)
(Homo sapiens (human))
BDBM50341239
PNG
((3S,6R)-1-[2-Amino-6-(3-amino-1H-indazol-6-yl)-4-p...)
Show SMILES C[C@@H]1CC[C@@H](CN1c1cc(nc(N)n1)-c1ccc2c(N)[nH]nc2c1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C24H26N8O/c1-14-7-8-16(23(33)27-17-5-3-2-4-6-17)13-32(14)21-12-19(28-24(26)29-21)15-9-10-18-20(11-15)30-31-22(18)25/h2-6,9-12,14,16H,7-8,13H2,1H3,(H,27,33)(H3,25,30,31)(H2,26,28,29)/t14-,16+/m1/s1
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n/an/a 327n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


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


J Med Chem 54: 1871-95 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-phosphoinositide dependent protein kinase-1

  (312/312 = 100%)
(Homo sapiens (human))
BDBM50341239
PNG
((3S,6R)-1-[2-Amino-6-(3-amino-1H-indazol-6-yl)-4-p...)
Show SMILES C[C@@H]1CC[C@@H](CN1c1cc(nc(N)n1)-c1ccc2c(N)[nH]nc2c1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C24H26N8O/c1-14-7-8-16(23(33)27-17-5-3-2-4-6-17)13-32(14)21-12-19(28-24(26)29-21)15-9-10-18-20(11-15)30-31-22(18)25/h2-6,9-12,14,16H,7-8,13H2,1H3,(H,27,33)(H3,25,30,31)(H2,26,28,29)/t14-,16+/m1/s1
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n/an/a 333n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated RSK phosphorylation at Ser221 residue in human PC3 cells by ELISA


J Med Chem 54: 1871-95 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-phosphoinositide dependent protein kinase-1

  (312/312 = 100%)
(Homo sapiens (human))
BDBM50341239
PNG
((3S,6R)-1-[2-Amino-6-(3-amino-1H-indazol-6-yl)-4-p...)
Show SMILES C[C@@H]1CC[C@@H](CN1c1cc(nc(N)n1)-c1ccc2c(N)[nH]nc2c1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C24H26N8O/c1-14-7-8-16(23(33)27-17-5-3-2-4-6-17)13-32(14)21-12-19(28-24(26)29-21)15-9-10-18-20(11-15)30-31-22(18)25/h2-6,9-12,14,16H,7-8,13H2,1H3,(H,27,33)(H3,25,30,31)(H2,26,28,29)/t14-,16+/m1/s1
PDB
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NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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PC cid
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UniChem

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PDB
Article
PubMed
n/an/a>2.93E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated AKT phosphorylation at Ser473 in human PC3 cells by ELISA


J Med Chem 54: 1871-95 (2011)

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