Ki Summary BindingDB logo
myBDB logout
Reaction Details
Report a problem with these data
TargetHeat shock protein HSP 90-alpha/90-beta
LigandBDBM50182718
Substrate/Competitorn/a
Meas. Tech.ChEMBL_351340 (CHEMBL870044)
IC50 6300±n/a nM
Citation Barril, X; Beswick, MC; Collier, A; Drysdale, MJ; Dymock, BW; Fink, A; Grant, K; Howes, R; Jordan, AM; Massey, A; Surgenor, A; Wayne, J; Workman, P; Wright, L 4-Amino derivatives of the Hsp90 inhibitor CCT018159. Bioorg Med Chem Lett16:2543-8 (2006) [PubMed]  Article
More Info.:Get all data from this article,  Assay Method
 
Heat shock protein HSP 90-alpha/90-beta
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:
MPEETQTQDQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIR
YESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFME
ALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPM
GRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKERDKEVSDDEAEEKED
KEEEKEKEEKESEDKPEIEDVGSDEEEEKKDGDKKKKKKIKEKYIDQEELNKTKPIWTRN
PDDITNEEYGEFYKSLTNDWEDHLAVKHFSVEGQLEFRALLFVPRRAPFDLFENRKKKNN
IKLYVRRVFIMDNCEELIPEYLNFIRGVVDSEDLPLNISREMLQQSKILKVIRKNLVKKC
LELFTELAEDKENYKKFYEQFSKNIKLGIHEDSQNRKKLSELLRYYTSASGDEMVSLKDY
CTRMKENQKHIYYITGETKDQVANSAFVERLRKHGLEVIYMIEPIDEYCVQQLKEFEGKT
LVSVTKEGLELPEDEEEKKKQEEKKTKFENLCKIMKDILEKKVEKVVVSNRLVTSPCCIV
TSTYGWTANMERIMKAQALRDNSTMGYMAAKKHLEINPDHSIIETLRQKAEADKNDKSVK
DLVILLYETALLSSGFSLEDPQTHANRIYRMIKLGLGIDEDDPTADDTSAAVTEEMPPLE
GDDDTSRMEEVD
Blast this sequence in BindingDB or PDB
  Blast E-value cutoff:
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:
MPEEVHHGEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNASDALDKIRYESLT
DPSKLDSGKELKIDIIPNPQERTLTLVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAG
ADISMIGQFGVGFYSAYLVAEKVVVITKHNDDEQYAWESSAGGSFTVRADHGEPIGRGTK
VILHLKEDQTEYLEERRVKEVVKKHSQFIGYPITLYLEKEREKEISDDEAEEEKGEKEEE
DKDDEEKPKIEDVGSDEEDDSGKDKKKKTKKIKEKYIDQEELNKTKPIWTRNPDDITQEE
YGEFYKSLTNDWEDHLAVKHFSVEGQLEFRALLFIPRRAPFDLFENKKKKNNIKLYVRRV
FIMDSCDELIPEYLNFIRGVVDSEDLPLNISREMLQQSKILKVIRKNIVKKCLELFSELA
EDKENYKKFYEAFSKNLKLGIHEDSTNRRRLSELLRYHTSQSGDEMTSLSEYVSRMKETQ
KSIYYITGESKEQVANSAFVERVRKRGFEVVYMTEPIDEYCVQQLKEFDGKSLVSVTKEG
LELPEDEEEKKKMEESKAKFENLCKLMKEILDKKVEKVTISNRLVSSPCCIVTSTYGWTA
NMERIMKAQALRDNSTMGYMMAKKHLEINPDHPIVETLRQKAEADKNDKAVKDLVVLLFE
TALLSSGFSLEDPQTHSNRIYRMIKLGLGIDEDEVAAEEPNAAVPDEIPPLEGDEDASRM
EEVD
Blast this sequence in BindingDB or PDB
  Blast E-value cutoff:
BDBM50182718
n/a
NameBDBM50182718
Synonyms:4-(4-(2,3-dihydrobenzo[b][1,4]dioxin-5-yl)-5-methyl-1H-pyrazol-3-yl)-6-ethylbenzene-1,3-diol | CHEMBL204734
TypeSmall organic molecule
Emp. Form.C20H20N2O4
Mol. Mass.352.3838
SMILESCCc1cc(-c2n[nH]c(C)c2-c2cccc3OCCOc23)c(O)cc1O |(4.51,-26.5,;3.36,-27.53,;3.68,-29.03,;5.15,-29.51,;5.47,-31.02,;6.93,-31.49,;7.4,-32.95,;8.94,-32.95,;9.42,-31.49,;10.88,-31.01,;8.17,-30.58,;8.16,-29.04,;6.83,-28.27,;6.83,-26.73,;8.17,-25.96,;9.5,-26.73,;10.82,-25.97,;12.15,-26.74,;12.14,-28.27,;10.81,-29.03,;9.5,-28.26,;4.33,-32.04,;4.65,-33.55,;2.87,-31.58,;2.54,-30.06,;1.07,-29.59,)|
Structure
Search PDB for entries with ligand similarity:Similarity to this molecule at least: