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Target
Heat shock protein HSP 90-alpha/90-beta
Ligand
BDBM50455703
Substrate
n/a
Meas. Tech.
ChEMBL_1754884 (CHEMBL4189644)
Kd
35±n/a nM
Citation
 Schuetz, DA; Richter, L; Amaral, M; Grandits, M; Grädler, U; Musil, D; Buchstaller, HP; Eggenweiler, HM; Frech, M; Ecker, GF Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors. J Med Chem 61:4397-4411 (2018) [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:
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:
Human
Description:
P08238
Residue:
724
Sequence:
MPEEVHHGEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNASDALDKIRYESLTDPSKLDSGKELKIDIIPNPQERTLTLVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVVVITKHNDDEQYAWESSAGGSFTVRADHGEPIGRGTKVILHLKEDQTEYLEERRVKEVVKKHSQFIGYPITLYLEKEREKEISDDEAEEEKGEKEEEDKDDEEKPKIEDVGSDEEDDSGKDKKKKTKKIKEKYIDQEELNKTKPIWTRNPDDITQEEYGEFYKSLTNDWEDHLAVKHFSVEGQLEFRALLFIPRRAPFDLFENKKKKNNIKLYVRRVFIMDSCDELIPEYLNFIRGVVDSEDLPLNISREMLQQSKILKVIRKNIVKKCLELFSELAEDKENYKKFYEAFSKNLKLGIHEDSTNRRRLSELLRYHTSQSGDEMTSLSEYVSRMKETQKSIYYITGESKEQVANSAFVERVRKRGFEVVYMTEPIDEYCVQQLKEFDGKSLVSVTKEGLELPEDEEEKKKMEESKAKFENLCKLMKEILDKKVEKVTISNRLVSSPCCIVTSTYGWTANMERIMKAQALRDNSTMGYMMAKKHLEINPDHPIVETLRQKAEADKNDKAVKDLVVLLFETALLSSGFSLEDPQTHSNRIYRMIKLGLGIDEDEVAAEEPNAAVPDEIPPLEGDEDASRMEEVD
  
Inhibitor
Name:
BDBM50455703
Synonyms:
CHEMBL3899438
Type:
Small organic molecule
Emp. Form.:
C25H24N4O5
Mol. Mass.:
460.4819
SMILES:
COc1ccc(CN(C)C(=O)c2cc(-c3n[nH]c(=O)n3-c3ccccc3C)c(O)cc2O)cc1 |(12.98,-.44,;11.95,-1.58,;10.44,-1.26,;9.97,.21,;8.47,.53,;7.43,-.61,;5.93,-.29,;4.89,-1.43,;5.36,-2.89,;3.39,-1.1,;2.92,.36,;2.35,-2.24,;.85,-1.92,;-.19,-3.06,;-1.69,-2.74,;-2.84,-3.76,;-4.17,-2.99,;-3.85,-1.48,;-4.87,-.34,;-2.31,-1.33,;-1.54,0,;;.77,1.33,;.01,2.67,;-1.53,2.67,;-2.31,1.34,;-3.85,1.35,;.29,-4.53,;-.75,-5.67,;1.79,-4.85,;2.82,-3.71,;4.33,-4.03,;7.9,-2.08,;9.41,-2.4,)|
Structure:
Search PDB for entries with ligand similarity: