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Target
Heat shock protein HSP 90-alpha
Ligand
BDBM126016
Substrate
n/a
Meas. Tech.
ChEMBL_1871320 (CHEMBL4372487)
IC50
470±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:
BDBM126016
Synonyms:
US8779142, 4
Type:
Small organic molecule
Emp. Form.:
C31H32N6O2
Mol. Mass.:
520.6248
SMILES:
CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2ccnc(-c3cnc4ccccc4c3)c12 |wU:15.14,wD:18.18,(-.74,2.87,;.29,1.73,;-.19,.27,;1.79,2.05,;2.42,3.46,;3.95,3.3,;4.98,4.44,;4.51,5.91,;5.54,7.05,;7.04,6.73,;8.07,7.87,;9.58,7.55,;7.6,9.34,;7.52,5.26,;9.02,4.94,;9.5,3.48,;11.01,3.16,;11.48,1.7,;10.45,.55,;10.93,-.91,;8.95,.87,;8.47,2.34,;6.49,4.12,;4.27,1.79,;5.61,1.02,;5.61,-.52,;4.27,-1.29,;2.94,-.52,;1.6,-1.29,;1.6,-2.83,;.27,-3.6,;-1.06,-2.83,;-2.4,-3.6,;-3.73,-2.83,;-3.73,-1.29,;-2.4,-.52,;-1.06,-1.29,;.27,-.52,;2.94,1.02,)|
Structure:
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