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Target
Heat shock protein HSP 90-alpha/90-beta
Ligand
BDBM50485841
Substrate
n/a
Meas. Tech.
ChEMBL_862684 (CHEMBL2174232)
IC50
60±n/a nM
Citation
 Kim, SH; Bajji, A; Tangallapally, R; Markovitz, B; Trovato, R; Shenderovich, M; Baichwal, V; Bartel, P; Cimbora, D; McKinnon, R; Robinson, R; Papac, D; Wettstein, D; Carlson, R; Yager, KM Discovery of (2S)-1-[4-(2-{6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}ethyl)piperidin-1-yl]-2-hydroxypropan-1-one (MPC-3100), a purine-based Hsp90 inhibitor. J Med Chem 55:7480-501 (2012) [PubMed]  Article 
Target
Name:
Heat shock protein HSP 90-alpha/90-beta
Synonyms:
Heat Shock Protein 90 (Hsp90) | Heat shock protein HSP 90 | Heat shock protein HSP90
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of EBI is 29664
Components:
This complex has 2 components.
Component 1
Name:
Heat shock protein HSP 90-alpha
Synonyms:
HS90A_HUMAN | HSP 86 | HSP86 | HSP90A | HSP90AA1 | HSPC1 | HSPCA | Heat Shock Protein 90 (Hsp90) | Heat shock 86 kDa | Heat shock protein HSP 90 (HSP90) | Heat shock protein HSP 90-alpha (HSP90) | Heat shock protein HSP 90-alpha (HSP90A) | LAP-2 | LPS-associated protein 2 | Lipopolysaccharide-associated protein 2 | Renal carcinoma antigen NY-REN-38 | heat shock protein 90kDa alpha (cytosolic), class A member 1 isoform 2
Type:
Molecular Chaperone
Mol. Mass.:
84623.45
Organism:
Homo sapiens (Human)
Description:
P07900
Residue:
732
Sequence:
MPEETQTQDQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKERDKEVSDDEAEEKEDKEEEKEKEEKESEDKPEIEDVGSDEEEEKKDGDKKKKKKIKEKYIDQEELNKTKPIWTRNPDDITNEEYGEFYKSLTNDWEDHLAVKHFSVEGQLEFRALLFVPRRAPFDLFENRKKKNNIKLYVRRVFIMDNCEELIPEYLNFIRGVVDSEDLPLNISREMLQQSKILKVIRKNLVKKCLELFTELAEDKENYKKFYEQFSKNIKLGIHEDSQNRKKLSELLRYYTSASGDEMVSLKDYCTRMKENQKHIYYITGETKDQVANSAFVERLRKHGLEVIYMIEPIDEYCVQQLKEFEGKTLVSVTKEGLELPEDEEEKKKQEEKKTKFENLCKIMKDILEKKVEKVVVSNRLVTSPCCIVTSTYGWTANMERIMKAQALRDNSTMGYMAAKKHLEINPDHSIIETLRQKAEADKNDKSVKDLVILLYETALLSSGFSLEDPQTHANRIYRMIKLGLGIDEDDPTADDTSAAVTEEMPPLEGDDDTSRMEEVD
  
Component 2
Name:
Heat shock protein HSP 90-beta
Synonyms:
HS90B_HUMAN | HSP 84 | HSP 90 | HSP90AB1 | HSP90B | HSPC2 | HSPCB | Heat Shock Protein 90 (Hsp90) | Heat shock protein HSP 90 (Hsp90)
Type:
Molecular Chaperone
Mol. Mass.:
83229.45
Organism:
Homo sapiens (Human)
Description:
P08238
Residue:
724
Sequence:
MPEEVHHGEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNASDALDKIRYESLTDPSKLDSGKELKIDIIPNPQERTLTLVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVVVITKHNDDEQYAWESSAGGSFTVRADHGEPIGRGTKVILHLKEDQTEYLEERRVKEVVKKHSQFIGYPITLYLEKEREKEISDDEAEEEKGEKEEEDKDDEEKPKIEDVGSDEEDDSGKDKKKKTKKIKEKYIDQEELNKTKPIWTRNPDDITQEEYGEFYKSLTNDWEDHLAVKHFSVEGQLEFRALLFIPRRAPFDLFENKKKKNNIKLYVRRVFIMDSCDELIPEYLNFIRGVVDSEDLPLNISREMLQQSKILKVIRKNIVKKCLELFSELAEDKENYKKFYEAFSKNLKLGIHEDSTNRRRLSELLRYHTSQSGDEMTSLSEYVSRMKETQKSIYYITGESKEQVANSAFVERVRKRGFEVVYMTEPIDEYCVQQLKEFDGKSLVSVTKEGLELPEDEEEKKKMEESKAKFENLCKLMKEILDKKVEKVTISNRLVSSPCCIVTSTYGWTANMERIMKAQALRDNSTMGYMMAKKHLEINPDHPIVETLRQKAEADKNDKAVKDLVVLLFETALLSSGFSLEDPQTHSNRIYRMIKLGLGIDEDEVAAEEPNAAVPDEIPPLEGDEDASRMEEVD
  
Inhibitor
Name:
BDBM50485841
Synonyms:
CHEMBL2170465
Type:
Small organic molecule
Emp. Form.:
C21H23BrN6O3S
Mol. Mass.:
519.415
SMILES:
CC(=O)N1CCC(CCn2c(Sc3cc4OCOc4cc3Br)nc3c(N)ncnc23)CC1
Structure:
Search PDB for entries with ligand similarity: