Reaction Details Report a problem with these data
Target
Heat shock protein HSP 90-beta
Ligand
BDBM20894
Substrate
BDBM15527
Meas. Tech.
Fluorescence Polarization (FP) Assay and Cell Growth Inhibition (SRB) Assay
pH
7.4±n/a
Temperature
295.15±n/a K
IC50
728±n/a nM
EC50
12930±n/a nM
Citation
 Brough, PA; Aherne, W; Barril, X; Borgognoni, J; Boxall, K; Cansfield, JE; Cheung, KM; Collins, I; Davies, NG; Drysdale, MJ; Dymock, B; Eccles, SA; Finch, H; Fink, A; Hayes, A; Howes, R; Hubbard, RE; James, K; Jordan, AM; Lockie, A; Martins, V; Massey, A; Matthews, TP; McDonald, E; Northfield, CJ; Pearl, LH; Prodromou, C; Ray, S; Raynaud, FI; Roughley, SD; Sharp, SY; Surgenor, A; Walmsley, DL; Webb, P; Wood, M; Workman, P; Wright, L 4,5-diarylisoxazole Hsp90 chaperone inhibitors: potential therapeutic agents for the treatment of cancer. J Med Chem 51:196-218 (2008) [PubMed]  Article 
Target
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:
BDBM20894
Synonyms:
3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(3-{[(2-methoxyethyl)amino]methyl}phenyl)-1H-pyrazole-5-carboxamide | Pyrazole, 20e
Type:
Small organic molecule
Emp. Form.:
C22H25ClN4O4
Mol. Mass.:
444.911
SMILES:
CCNC(=O)c1[nH]nc(c1-c1cccc(CNCCOC)c1)-c1cc(Cl)c(O)cc1O
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM15527
Synonyms:
5-[({4-[3-(5-chloro-2,4-dihydroxyphenyl)-5-(ethylcarbamoyl)-1H-pyrazol-4-yl]phenyl}methyl)carbamoyl]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid | Fluorescence polarization assay probe | VER-00051001
Type:
Fluorescently labeled probe
Emp. Form.:
C40H29ClN4O9
Mol. Mass.:
745.133
SMILES:
CCNC(=O)c1[nH]nc(c1-c1ccc(CNC(=O)c2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)cc1)-c1cc(Cl)c(O)cc1O |(4.42,-.65,;3.52,.6,;1.99,.45,;1.09,1.7,;1.73,3.1,;-.44,1.55,;-1.22,.22,;-2.72,.54,;-2.87,2.08,;-1.46,2.7,;-1.14,4.2,;.34,4.63,;.71,6.12,;-.4,7.19,;-.03,8.69,;1.45,9.11,;2.56,8.05,;2.19,6.55,;4.04,8.47,;4.47,9.95,;5.97,10.32,;7.03,9.2,;6.6,7.72,;5.1,7.36,;7,6.24,;5.91,5.15,;8.09,5.15,;8.53,9.56,;9.01,11.03,;7.99,12.18,;8.47,13.64,;9.97,13.95,;10.37,15.44,;11,12.8,;10.52,11.34,;11.55,10.19,;11.06,8.73,;12.09,7.58,;11.61,6.12,;12.38,4.79,;10.1,5.81,;9.07,6.95,;9.56,8.42,;-1.88,6.76,;-2.25,5.27,;-4.21,2.85,;-4.21,4.39,;-5.54,5.16,;-5.54,6.7,;-6.88,4.39,;-8.21,5.16,;-6.88,2.85,;-5.54,2.08,;-5.54,.54,)|
Structure:
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