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Target
Heat shock protein HSP 90-beta
Ligand
BDBM50361699
Substrate
n/a
Meas. Tech.
ChEMBL_798935 (CHEMBL1943442)
IC50
19.60±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:
BDBM50361699
Synonyms:
CHEMBL1941048
Type:
Small organic molecule
Emp. Form.:
C27H38N4O6
Mol. Mass.:
514.6138
SMILES:
CCNC(=O)c1noc(c1NC(=O)[C@@H]1CC[C@H](CN2CCOCC2)CC1)-c1cc(C(C)C)c(O)cc1O |r,wU:13.13,16.17,(7.11,-47.58,;5.57,-47.58,;4.81,-46.24,;3.27,-46.24,;2.6,-44.85,;2.4,-47.51,;2.91,-48.96,;1.69,-49.9,;.42,-49.02,;.86,-47.55,;-.08,-46.33,;-1.62,-46.3,;-2.42,-47.61,;-2.36,-44.95,;-1.56,-43.64,;-2.29,-42.29,;-3.83,-42.25,;-4.57,-40.9,;-6.11,-40.86,;-6.84,-39.51,;-8.37,-39.47,;-9.19,-40.78,;-8.45,-42.13,;-6.91,-42.18,;-4.63,-43.57,;-3.9,-44.92,;-.91,-49.79,;-2.24,-49.03,;-3.57,-49.8,;-4.91,-49.03,;-4.91,-47.49,;-6.24,-49.8,;-3.57,-51.35,;-4.91,-52.11,;-2.24,-52.12,;-.9,-51.34,;.43,-52.11,)|
Structure:
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