Reaction Details Report a problem with these data
Target
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Ligand
BDBM50433050
Substrate
n/a
Meas. Tech.
ChEMBL_955790 (CHEMBL2379607)
Ki
0.654000±n/a nM
Citation
 Cheng, H; Hoffman, JE; Le, PT; Pairish, M; Kania, R; Farrell, W; Bagrodia, S; Yuan, J; Sun, S; Zhang, E; Xiang, C; Dalvie, D; Rahavendran, SV Structure-based design, SAR analysis and antitumor activity of PI3K/mTOR dual inhibitors from 4-methylpyridopyrimidinone series. Bioorg Med Chem Lett 23:2787-92 (2013) [PubMed]  Article 
Target
Name:
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Synonyms:
PI3-kinase p110 subunit alpha | PI3-kinase p110-alpha subunit | PI3K | PK3CA_MOUSE | Phosphatidylinositol 3-kinase p110α (p110α) | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha) | Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Pik3ca | PtdIns-3-kinase p110
Type:
Protein
Mol. Mass.:
124421.84
Organism:
Mus musculus (Mouse)
Description:
P42337
Residue:
1068
Sequence:
MPPRPSSGELWGIHLMPPRILVECLLPNGMIVTLECLREATLVTIKHELFREARKYPLHQLLQDETSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPVGNREEKILNREIGFVIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDLNSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQKYTLKINHDCVPEQVIAEAIRKKTRSMLLSSEQLKLCVLEYQGKYILKVCGCDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQLPIDSFTMPSYSRRISTATPYMNGETSTKSLWVINSALRIKILCATYVNVNIRDIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSVKGRKGAKEEHCPLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFPDMSVIEEHANWSVSREAGFSYSHTGLSNRLARDNELRENDKEQLRALCTRDPLSEITEQEKDFLWSHRHYCVTIPEILPKLLLSVKWNSRDEVAQMYCLVKDWPPIKPEQAMELLDCNYPDPMVRSFAVRCLEKYLTDDKLSQYLIQLVQVLKYEQYLDNLLVRFLLKKALTNQRIGHFFFWHLKSEMHNKTVSQRFGLLLESYCRACGMYLKHLNRQVEAMEKLINLTDILKQEKKDETQKVQMKFLVEQMRQPDFMDALQGFLSPLNPAHQLGNLRLEECRIMSSAKRPLWLNWENPDIMSELLFQNNEIIFKNGDDLRQDMLTLQIIRIMENIWQNQGLDLRMLPYGCLSIGDCVGLIEVVRNSHTIMQIQCKGGLKGALQFNSHTLHQWLKDKNKGEIYDAAIDLFTRSCAGYCVATFILGIGDRHNSNIMVKDDGQLFHIDFGHFLDHKKKKFGYKRERVPFVLTQDFLIVISKGAQEYTKTREFERFQEMCYKAYLAIRQHANLFINLFSMMLGSGMPELQSFDDIAYIRKTLALDKTEQEALEYFTKQMNDAHHGGWTTKMDWIFHTIKQHALN
  
Inhibitor
Name:
BDBM50433050
Synonyms:
CHEMBL2375968
Type:
Small organic molecule
Emp. Form.:
C21H24FN5O4
Mol. Mass.:
429.4448
SMILES:
COc1ncc(cc1F)-c1cc2c(C)nc(N)nc2n([C@H]2CC[C@@H](CC2)OCO)c1=O |r,wU:23.28,wD:20.21,(26.25,-15.63,;24.91,-14.86,;23.58,-15.63,;23.58,-17.17,;22.24,-17.93,;20.91,-17.16,;20.91,-15.63,;22.24,-14.86,;22.24,-13.32,;19.57,-17.92,;18.23,-17.13,;16.89,-17.91,;15.55,-17.15,;15.55,-15.61,;14.22,-17.92,;14.22,-19.46,;12.89,-20.23,;15.55,-20.23,;16.88,-19.47,;18.22,-20.24,;18.21,-21.78,;16.88,-22.54,;16.87,-24.07,;18.19,-24.86,;19.53,-24.09,;19.54,-22.55,;18.18,-26.39,;16.85,-27.16,;15.52,-26.38,;19.57,-19.47,;20.9,-20.24,)|
Structure:
Search PDB for entries with ligand similarity: