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Target
Heat shock protein HSP 90-beta
Ligand
BDBM50361688
Substrate
n/a
Meas. Tech.
ChEMBL_798935 (CHEMBL1943442)
IC50
30±n/a nM
Citation
 Baruchello, R; Simoni, D; Grisolia, G; Barbato, G; Marchetti, P; Rondanin, R; Mangiola, S; Giannini, G; Brunetti, T; Alloatti, D; Gallo, G; Ciacci, A; Vesci, L; Castorina, M; Milazzo, FM; Cervoni, ML; Guglielmi, MB; Barbarino, M; Foderà, R; Pisano, C; Cabri, W Novel 3,4-isoxazolediamides as potent inhibitors of chaperone heat shock protein 90. J Med Chem 54:8592-604 (2011) [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:
BDBM50361688
Synonyms:
CHEMBL1940931
Type:
Small organic molecule
Emp. Form.:
C26H37N3O5
Mol. Mass.:
471.5891
SMILES:
CCNC(=O)c1noc(c1NC(=O)C1CCC(CC1)C(C)(C)C)-c1cc(C(C)C)c(O)cc1O |(22.08,-31.83,;20.54,-31.83,;19.77,-30.49,;18.23,-30.49,;17.57,-29.1,;17.36,-31.76,;17.88,-33.21,;16.66,-34.15,;15.39,-33.27,;15.82,-31.8,;14.88,-30.58,;13.35,-30.55,;12.55,-31.86,;12.6,-29.2,;13.4,-27.88,;12.67,-26.54,;11.13,-26.49,;10.32,-27.81,;11.06,-29.17,;10.39,-25.14,;11.2,-23.83,;8.85,-25.1,;9.61,-23.8,;14.06,-34.04,;12.72,-33.28,;11.39,-34.05,;10.06,-33.28,;10.06,-31.74,;8.72,-34.05,;11.39,-35.6,;10.06,-36.36,;12.72,-36.37,;14.06,-35.59,;15.4,-36.36,)|
Structure:
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