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Target
Heat shock protein HSP 90-alpha
Ligand
BDBM50518426
Substrate
n/a
Meas. Tech.
ChEMBL_1871320 (CHEMBL4372487)
IC50
365±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:
BDBM50518426
Synonyms:
CHEMBL4584182
Type:
Small organic molecule
Emp. Form.:
C29H27N5O2
Mol. Mass.:
477.557
SMILES:
NC(=O)c1ccc(cc1N[C@H]1CC[C@H](O)CC1)-n1ncc2c(cccc12)-c1cnc2ccccc2c1 |r,wU:10.10,wD:13.14,(34.52,-18.83,;35.54,-17.68,;37.05,-17.99,;35.06,-16.22,;33.55,-15.91,;33.07,-14.45,;34.09,-13.3,;35.59,-13.61,;36.08,-15.06,;37.59,-15.37,;38.61,-14.21,;38.11,-12.76,;39.14,-11.61,;40.65,-11.92,;41.68,-10.77,;41.13,-13.38,;40.12,-14.53,;33.61,-11.85,;34.51,-10.59,;33.6,-9.35,;32.13,-9.84,;30.8,-9.07,;29.47,-9.84,;29.47,-11.39,;30.8,-12.16,;32.14,-11.38,;30.79,-7.54,;32.12,-6.77,;32.12,-5.23,;30.78,-4.46,;30.77,-2.92,;29.42,-2.16,;28.09,-2.95,;28.11,-4.49,;29.45,-5.24,;29.46,-6.78,)|
Structure:
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