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Target
Heat shock protein HSP 90-alpha
Ligand
BDBM126022
Substrate
n/a
Meas. Tech.
ChEMBL_1871320 (CHEMBL4372487)
IC50
750±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:
BDBM126022
Synonyms:
US8779142, 14
Type:
Small organic molecule
Emp. Form.:
C30H33N7O2
Mol. Mass.:
523.6287
SMILES:
CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2nccc(-c3cnc4n(C)ccc4c3)c12 |wU:15.14,wD:18.18,(2.79,-1.9,;2.32,-.43,;.81,-.11,;3.35,.71,;4.88,.55,;5.51,1.96,;7.01,2.28,;7.49,3.74,;8.99,4.06,;10.03,2.92,;11.53,3.24,;12.56,2.09,;12.01,4.7,;9.55,1.45,;10.58,.31,;10.1,-1.16,;11.13,-2.3,;10.66,-3.77,;9.15,-4.09,;8.68,-5.55,;8.12,-2.94,;8.6,-1.48,;8.04,1.13,;4.36,2.99,;4.36,4.53,;3.03,5.3,;1.69,4.53,;1.69,2.99,;.36,2.22,;.36,.68,;-.97,-.09,;-2.31,.68,;-3.77,.2,;-4.25,-1.26,;-4.68,1.45,;-3.77,2.69,;-2.31,2.22,;-.97,2.99,;3.03,2.22,)|
Structure:
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