Reaction Details  Report a problem with these data
Target
Heat shock protein HSP 90-alpha
Ligand
BDBM50518432
Substrate
n/a
Meas. Tech.
ChEMBL_1871320 (CHEMBL4372487)
IC50
>10000±n/a nM
Citation
 Uno, T; Kawai, Y; Yamashita, S; Oshiumi, H; Yoshimura, C; Mizutani, T; Suzuki, T; Chong, KT; Shigeno, K; Ohkubo, M; Kodama, Y; Muraoka, H; Funabashi, K; Takahashi, K; Ohkubo, S; Kitade, M Discovery of 3-Ethyl-4-(3-isopropyl-4-(4-(1-methyl-1 H-pyrazol-4-yl)-1 H-imidazol-1-yl)-1 H-pyrazolo[3,4- b]pyridin-1-yl)benzamide (TAS-116) as a Potent, Selective, and Orally Available HSP90 Inhibitor. J Med Chem 62:531-551 (2019) [PubMed]  Article
Target
Name:
Heat shock protein HSP 90-alpha
Synonyms:
HS90A_HUMAN | HSP 86 | HSP86 | HSP90A | HSP90AA1 | HSPC1 | HSPCA | Heat Shock Protein 90 (Hsp90) | Heat shock 86 kDa | Heat shock protein HSP 90 (HSP90) | Heat shock protein HSP 90-alpha (HSP90) | Heat shock protein HSP 90-alpha (HSP90A) | LAP-2 | LPS-associated protein 2 | Lipopolysaccharide-associated protein 2 | Renal carcinoma antigen NY-REN-38 | heat shock protein 90kDa alpha (cytosolic), class A member 1 isoform 2
Type:
Molecular Chaperone
Mol. Mass.:
84623.45
Organism:
Homo sapiens (Human)
Description:
P07900
Residue:
732
Sequence:
MPEETQTQDQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKERDKEVSDDEAEEKEDKEEEKEKEEKESEDKPEIEDVGSDEEEEKKDGDKKKKKKIKEKYIDQEELNKTKPIWTRNPDDITNEEYGEFYKSLTNDWEDHLAVKHFSVEGQLEFRALLFVPRRAPFDLFENRKKKNNIKLYVRRVFIMDNCEELIPEYLNFIRGVVDSEDLPLNISREMLQQSKILKVIRKNLVKKCLELFTELAEDKENYKKFYEQFSKNIKLGIHEDSQNRKKLSELLRYYTSASGDEMVSLKDYCTRMKENQKHIYYITGETKDQVANSAFVERLRKHGLEVIYMIEPIDEYCVQQLKEFEGKTLVSVTKEGLELPEDEEEKKKQEEKKTKFENLCKIMKDILEKKVEKVVVSNRLVTSPCCIVTSTYGWTANMERIMKAQALRDNSTMGYMAAKKHLEINPDHSIIETLRQKAEADKNDKSVKDLVILLYETALLSSGFSLEDPQTHANRIYRMIKLGLGIDEDDPTADDTSAAVTEEMPPLEGDDDTSRMEEVD
  
Inhibitor
Name:
BDBM50518432
Synonyms:
CHEMBL4557577
Type:
Small organic molecule
Emp. Form.:
C28H31N5O2
Mol. Mass.:
469.578
SMILES:
CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2nccc(-c3ccccc3)c12 |r,wU:18.18,wD:15.14,(35.23,-27.37,;33.72,-27.7,;32.94,-26.56,;33.26,-29.17,;34.17,-30.41,;33.27,-31.66,;33.75,-33.12,;32.73,-34.27,;33.21,-35.73,;34.72,-36.04,;35.21,-37.5,;34.18,-38.65,;36.71,-37.81,;35.74,-34.88,;37.25,-35.19,;38.27,-34.03,;39.78,-34.35,;40.8,-33.2,;40.32,-31.74,;41.34,-30.59,;38.81,-31.43,;37.78,-32.58,;35.26,-33.42,;31.8,-31.2,;30.46,-31.97,;29.13,-31.2,;29.13,-29.66,;30.46,-28.89,;30.45,-27.35,;31.77,-26.59,;31.76,-25.05,;30.43,-24.29,;29.1,-25.08,;29.12,-26.61,;31.79,-29.65,)|
Structure:
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