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Target
Heat shock protein HSP 90-beta
Ligand
BDBM50361690
Substrate
n/a
Meas. Tech.
ChEMBL_798935 (CHEMBL1943442)
IC50
40±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:
BDBM50361690
Synonyms:
CHEMBL1940933
Type:
Small organic molecule
Emp. Form.:
C23H32N4O5
Mol. Mass.:
444.524
SMILES:
CCNC(=O)c1noc(c1NC(=O)[C@H]1CC[C@H](CN)CC1)-c1cc(C(C)C)c(O)cc1O |r,wU:16.17,wD:13.13,(5.35,-45.31,;3.81,-45.3,;3.04,-43.96,;1.5,-43.96,;.84,-42.57,;.63,-45.23,;1.15,-46.68,;-.07,-47.62,;-1.34,-46.74,;-.91,-45.27,;-1.85,-44.05,;-3.38,-44.02,;-4.18,-45.33,;-4.13,-42.67,;-3.33,-41.35,;-4.06,-40.01,;-5.6,-39.97,;-6.34,-38.61,;-7.88,-38.57,;-6.41,-41.28,;-5.67,-42.64,;-2.67,-47.52,;-4.01,-46.75,;-5.34,-47.52,;-6.67,-46.75,;-6.67,-45.21,;-8.01,-47.52,;-5.34,-49.07,;-6.67,-49.84,;-4.01,-49.84,;-2.67,-49.07,;-1.33,-49.83,)|
Structure:
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