Target
Heat shock protein HSP 90-alpha/90-beta
Ligand
BDBM50097907
Substrate
n/a
Meas. Tech.
ChEMBL_1502283 (CHEMBL3591362)
Ki
3.3±n/a nM
Citation
 Smith, DABeaumont, KMaurer, TSDi, L Volume of Distribution in Drug Design. J Med Chem 58:5691-8 (2015) [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:
BDBM50097907
Synonyms:
CHEMBL3589962
Type:
Small organic molecule
Emp. Form.:
C26H28Cl2FN7O2
Mol. Mass.:
560.451
SMILES:
CC(C)(NC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCn1cc(F)cn1)C12CC(C1)C2 |(6.8,.01,;7,1.23,;7.95,.45,;5.55,.68,;5.31,-.84,;6.26,-1.62,;3.87,-1.38,;2.61,-.55,;1.4,-1.49,;-.12,-1.2,;-1.12,-2.4,;-2.33,-2.19,;-.59,-3.85,;.94,-4.12,;1.92,-2.93,;3.45,-2.87,;1.47,-5.57,;2.99,-5.84,;3.78,-4.9,;3.51,-7.29,;2.51,-8.47,;2.93,-9.63,;1,-8.19,;.48,-6.75,;-1.04,-6.48,;-2.03,-7.65,;-3.55,-7.38,;-4.54,-8.56,;-6.07,-8.44,;-6.64,-9.86,;-7.84,-10.16,;-5.46,-10.85,;-4.16,-10.04,;7.24,2.75,;6.13,1.66,;5.06,3.02,;6.27,2.44,;6.44,4.11,)|
Structure:
Search PDB for entries with ligand similarity: