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Target
Heat shock protein HSP 90-beta
Ligand
BDBM50361687
Substrate
n/a
Meas. Tech.
ChEMBL_798935 (CHEMBL1943442)
IC50
24±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:
BDBM50361687
Synonyms:
CHEMBL1940930
Type:
Small organic molecule
Emp. Form.:
C23H31N3O6
Mol. Mass.:
445.5087
SMILES:
CCNC(=O)c1noc(c1NC(=O)[C@@H]1CC[C@@H](CC1)OC)-c1cc(C(C)C)c(O)cc1O |r,wD:13.13,16.20,(4.96,-31.55,;3.42,-31.55,;2.65,-30.21,;1.11,-30.21,;.45,-28.82,;.24,-31.48,;.76,-32.93,;-.46,-33.87,;-1.73,-32.99,;-1.3,-31.52,;-2.23,-30.3,;-3.77,-30.27,;-4.57,-31.58,;-4.51,-28.92,;-6.06,-28.89,;-6.79,-27.53,;-5.99,-26.21,;-4.45,-26.26,;-3.72,-27.6,;-6.73,-24.86,;-5.92,-23.55,;-3.06,-33.76,;-4.4,-33,;-5.73,-33.77,;-7.06,-33,;-7.06,-31.46,;-8.39,-33.77,;-5.73,-35.32,;-7.06,-36.08,;-4.39,-36.09,;-3.06,-35.31,;-1.72,-36.08,)|
Structure:
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