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Target
Heat shock protein HSP 90-beta
Ligand
BDBM50361689
Substrate
n/a
Meas. Tech.
ChEMBL_798935 (CHEMBL1943442)
IC50
28±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:
BDBM50361689
Synonyms:
CHEMBL1940932
Type:
Small organic molecule
Emp. Form.:
C22H30N4O5
Mol. Mass.:
430.4974
SMILES:
CCNC(=O)c1noc(c1NC(=O)[C@H]1CC[C@H](N)CC1)-c1cc(C(C)C)c(O)cc1O |r,wU:16.17,wD:13.13,(40.21,-31.37,;38.67,-31.36,;37.9,-30.02,;36.36,-30.02,;35.7,-28.63,;35.49,-31.29,;36.01,-32.74,;34.79,-33.68,;33.52,-32.8,;33.95,-31.33,;33.01,-30.11,;31.48,-30.08,;30.68,-31.4,;30.73,-28.73,;31.53,-27.42,;30.8,-26.07,;29.26,-26.03,;28.52,-24.67,;28.45,-27.34,;29.19,-28.7,;32.19,-33.58,;30.85,-32.81,;29.52,-33.58,;28.19,-32.81,;28.19,-31.27,;26.85,-33.59,;29.52,-35.13,;28.19,-35.9,;30.85,-35.9,;32.19,-35.13,;33.53,-35.9,)|
Structure:
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