Reaction Details  Report a problem with these data
Target
Heat shock protein HSP 90-alpha
Ligand
BDBM50518441
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:
BDBM50518441
Synonyms:
CHEMBL4461643
Type:
Small organic molecule
Emp. Form.:
C26H29N5O2S
Mol. Mass.:
475.606
SMILES:
CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2nccc(-c3ccsc3)c12 |r,wU:18.18,wD:15.14,(38.84,-28.03,;37.33,-28.36,;36.55,-27.16,;36.86,-29.83,;37.78,-31.07,;36.88,-32.32,;37.36,-33.78,;36.33,-34.93,;36.82,-36.39,;38.33,-36.7,;38.81,-38.16,;37.79,-39.31,;40.32,-38.47,;39.35,-35.54,;40.86,-35.85,;41.88,-34.69,;43.39,-35.01,;44.41,-33.86,;43.93,-32.4,;44.95,-31.25,;42.41,-32.09,;41.39,-33.24,;38.86,-34.08,;35.41,-31.86,;34.07,-32.63,;32.73,-31.86,;32.74,-30.32,;34.06,-29.55,;34.05,-28.01,;32.8,-27.12,;33.27,-25.65,;34.8,-25.64,;35.29,-27.1,;35.4,-30.31,)|
Structure:
Search PDB for entries with ligand similarity: