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Target
Heat shock protein HSP 90-beta
Ligand
BDBM50361696
Substrate
n/a
Meas. Tech.
ChEMBL_798935 (CHEMBL1943442)
IC50
15±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:
BDBM50361696
Synonyms:
CHEMBL1940947
Type:
Small organic molecule
Emp. Form.:
C23H31N3O6
Mol. Mass.:
445.5087
SMILES:
CCNC(=O)c1noc(c1NC(=O)[C@@H]1CC[C@H](CO)CC1)-c1cc(C(C)C)c(O)cc1O |r,wU:13.13,16.17,(19.44,-14.36,;17.9,-14.35,;17.14,-13.01,;15.6,-13.01,;14.93,-11.62,;14.73,-14.28,;15.24,-15.73,;14.02,-16.67,;12.75,-15.79,;13.19,-14.32,;12.25,-13.1,;10.71,-13.07,;9.91,-14.39,;9.97,-11.72,;10.76,-10.41,;10.03,-9.06,;8.49,-9.02,;7.75,-7.66,;6.22,-7.63,;7.69,-10.33,;8.42,-11.69,;11.42,-16.57,;10.08,-15.8,;8.76,-16.57,;7.42,-15.8,;7.42,-14.26,;6.09,-16.58,;8.75,-18.12,;7.42,-18.89,;10.09,-18.89,;11.42,-18.12,;12.76,-18.89,)|
Structure:
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