Reaction Details Report a problem with these data
Target
3-phosphoinositide-dependent protein kinase 1
Ligand
BDBM50321383
Substrate
n/a
Meas. Tech.
ChEMBL_640311 (CHEMBL1174636)
EC50
10000±n/a nM
Citation
 Wei, L; Gao, X; Warne, R; Hao, X; Bussiere, D; Gu, XJ; Uno, T; Liu, Y Design and synthesis of benzoazepin-2-one analogs as allosteric binders targeting the PIF pocket of PDK1. Bioorg Med Chem Lett 20:3897-902 (2010) [PubMed]  Article 
Target
Name:
3-phosphoinositide-dependent protein kinase 1
Synonyms:
3-Phosphoinositide-Dependent Protein Kinase 1 (PDK1) | 3-phosphoinositide dependent protein kinase-1 | 3-phosphoinositide-dependent protein kinase 1 | 3-phosphoinositide-dependent protein kinase 1 (PDK) | 3-phosphoinositide-dependent protein kinase 1 (PDK-1) | 3-phosphoinositide-dependent protein kinase 1 (PDK1)(Δ1-50) | Isoform 2 of 3-phosphoinositide-dependent protein kinase 1 | PDK1 | PDPK1 | PDPK1_HUMAN | Phosphoinositide-dependent protein kinase 1 (PDK1) | Pyruvate dehydrogenase kinase isoenzyme 1 (PDK1) | hPDK1
Type:
Enzyme
Mol. Mass.:
63157.65
Organism:
Homo sapiens (Human)
Description:
O15530
Residue:
556
Sequence:
MARTTSQLYDAVPIQSSVVLCSCPSPSMVRTQTESSTPPGIPGGSRQGPAMDGTAAEPRPGAGSLQHAQPPPQPRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLSPESKQARANSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLTAYLPAMSEDDEDCYGNYDNLLSQFGCMQVSSSSSSHSLSASDTGLPQRSGSNIEQYIHDLDSNSFELDLQFSEDEKRLLLEKQAGGNPWHQFVENNLILKMGPVDKRKGLFARRRQLLLTEGPHLYYVDPVNKVLKGEIPWSQELRPEAKNFKTFFVHTPNRTYYLMDPSGNAHKWCRKIQEVWRQRYQSHPDAAVQ
  
Inhibitor
Name:
BDBM50321383
Synonyms:
CHEMBL1171330 | QEMFRDFDYIADW
Type:
Small organic molecule
Emp. Form.:
C80H106N18O24S
Mol. Mass.:
1735.869
SMILES:
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r,wU:4.4,2.2,101.103,86.89,28.37,8.17,47.56,69.76,wD:96.99,39.45,58.68,77.85,20.25,109.111,(30.61,-7.98,;29.28,-8.75,;27.95,-7.98,;27.95,-6.44,;26.61,-8.75,;25.28,-7.98,;25.28,-5.98,;26.61,-5.21,;23.94,-5.21,;23.94,-3.67,;25.28,-2.9,;26.61,-3.67,;27.94,-2.9,;27.94,-1.37,;29.28,-.6,;26.61,-.6,;25.28,-1.37,;22.61,-5.99,;21.28,-5.22,;21.28,-3.68,;19.95,-5.99,;19.95,-7.53,;21.28,-8.3,;22.62,-7.53,;21.28,-9.84,;18.61,-5.22,;17.28,-5.98,;17.28,-7.52,;15.94,-5.21,;15.94,-3.67,;17.28,-2.9,;18.61,-3.67,;19.94,-2.9,;19.94,-1.37,;18.61,-.6,;17.28,-1.37,;14.61,-5.99,;13.28,-5.22,;13.28,-3.68,;11.95,-5.99,;11.95,-7.53,;13.28,-8.3,;14.62,-7.54,;13.28,-9.84,;10.61,-5.22,;9.27,-5.98,;9.27,-7.52,;7.94,-5.21,;7.94,-3.67,;9.27,-2.9,;9.27,-1.36,;10.61,-.6,;10.6,.94,;9.28,1.71,;11.95,1.71,;6.61,-5.99,;5.28,-5.22,;5.28,-3.68,;3.94,-5.99,;3.94,-7.53,;5.28,-8.3,;6.61,-7.53,;7.94,-8.3,;7.93,-9.84,;6.6,-10.61,;5.27,-9.84,;2.61,-5.22,;1.27,-5.98,;1.27,-7.52,;-.06,-5.21,;-.06,-3.67,;1.27,-2.9,;1.27,-1.36,;2.61,-.59,;-1.4,-5.98,;-2.73,-5.21,;-2.73,-3.67,;-4.06,-5.98,;-4.06,-7.52,;-2.73,-8.29,;-2.73,-9.83,;-4.06,-10.61,;-1.4,-10.6,;-5.4,-5.21,;-6.73,-5.97,;-6.73,-7.51,;-8.07,-5.2,;-9.4,-5.98,;-8.07,-3.66,;-6.73,-2.89,;-6.73,-1.35,;-8.06,-.59,;-5.4,-.58,;26.61,-10.29,;25.28,-11.06,;27.94,-11.07,;27.93,-12.61,;26.6,-13.38,;29.27,-13.38,;30.6,-12.61,;29.27,-14.92,;30.6,-15.69,;31.94,-14.92,;33.27,-15.69,;33.28,-17.24,;34.6,-14.92,;30.6,-17.23,;29.27,-18,;31.93,-18,;31.93,-19.54,;30.6,-20.31,;30.6,-21.85,;31.84,-22.76,;31.37,-24.22,;29.83,-24.22,;28.8,-25.36,;27.29,-25.03,;26.81,-23.58,;27.84,-22.43,;29.35,-22.76,;33.26,-20.31,;33.26,-21.86,;34.6,-19.54,)|
Structure:
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