Reaction Details Report a problem with these data
Target
Heat shock protein HSP 90-beta
Ligand
BDBM50361691
Substrate
n/a
Meas. Tech.
ChEMBL_798935 (CHEMBL1943442)
IC50
5.4±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:
BDBM50361691
Synonyms:
CHEMBL1940934
Type:
Small organic molecule
Emp. Form.:
C29H35FN4O7S
Mol. Mass.:
602.674
SMILES:
CCNC(=O)c1noc(c1NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)-c1cc(C(C)C)c(O)cc1O |r,wU:13.13,wD:16.17,(26.07,-47.21,;24.53,-47.2,;23.76,-45.87,;22.22,-45.86,;21.56,-44.47,;21.35,-47.13,;21.87,-48.58,;20.65,-49.52,;19.38,-48.65,;19.81,-47.18,;18.87,-45.96,;17.34,-45.92,;16.54,-47.24,;16.59,-44.57,;15.05,-44.55,;14.31,-43.19,;15.12,-41.87,;14.38,-40.52,;12.84,-40.48,;12.03,-41.79,;13.52,-42.19,;12.43,-43.27,;10.5,-41.75,;9.77,-40.4,;8.23,-40.36,;7.42,-41.67,;5.88,-41.63,;8.17,-43.03,;9.7,-43.06,;16.66,-41.91,;17.39,-43.26,;18.05,-49.42,;16.71,-48.66,;15.38,-49.43,;14.05,-48.66,;14.05,-47.12,;12.71,-49.43,;15.38,-50.97,;14.05,-51.74,;16.71,-51.74,;18.05,-50.97,;19.39,-51.74,)|
Structure:
Search PDB for entries with ligand similarity: