Reaction Details Report a problem with these data
Target
Heat shock protein HSP 90-alpha
Ligand
BDBM50343368
Substrate
n/a
Meas. Tech.
ChEMBL_746939 (CHEMBL1777305)
Ki
21±n/a nM
Citation
Zehnder, L; Bennett, M; Meng, J; Huang, B; Ninkovic, S; Wang, F; Braganza, J; Tatlock, J; Jewell, T; Zhou, JZ; Burke, B; Wang, J; Maegley, K; Mehta, PP; Yin, MJ; Gajiwala, KS; Hickey, MJ; Yamazaki, S; Smith, E; Kang, P; Sistla, A; Dovalsantos, E; Gehring, MR; Kania, R; Wythes, M; Kung, PP Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. Identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyr J Med Chem 54:3368-85 (2011) [PubMed] Article
More Info.:
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:
BDBM50343368
Synonyms:
2-Amino-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic Acid Isopropylamide | CHEMBL1774907
Type:
Small organic molecule
Emp. Form.:
C20H22Cl2F3N5O2
Mol. Mass.:
492.322
SMILES:
CC(C)NC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCCC(F)(F)F |(-1.25,-15.77,;-2.79,-15.78,;-3.57,-14.45,;-3.56,-17.11,;-5.1,-17.12,;-5.87,-15.79,;-5.86,-18.46,;-7.39,-18.63,;-7.7,-20.13,;-9.03,-20.9,;-9.03,-22.44,;-10.37,-23.21,;-7.7,-23.21,;-6.36,-22.44,;-6.37,-20.89,;-5.23,-19.86,;-5.04,-23.21,;-5.04,-24.75,;-6.37,-25.52,;-3.7,-25.52,;-2.37,-24.75,;-1.03,-25.51,;-2.38,-23.2,;-3.71,-22.44,;-3.72,-20.9,;-2.39,-20.12,;-1.05,-20.89,;.28,-20.11,;1.62,-20.87,;2.95,-20.1,;1.62,-22.41,;2.94,-21.64,)|