Reaction Details Report a problem with these data
Target
Heat shock protein HSP 90-alpha
Ligand
BDBM50343375
Substrate
n/a
Meas. Tech.
ChEMBL_746939 (CHEMBL1777305)
Ki
300±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:
BDBM50343375
Synonyms:
2-Amino-4-[2,4-dichloro-6-(3-cyano-3,3-dimethylpropoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic Acid Cyclobutylamide | CHEMBL1774913
Type:
Small organic molecule
Emp. Form.:
C23H26Cl2N6O2
Mol. Mass.:
489.398
SMILES:
CC(C)(CCOc1cc(Cl)cc(Cl)c1-c1nc(N)nc2CN(Cc12)C(=O)NC1CCC1)C#N |(43.48,-32.31,;44.26,-33.65,;45.02,-32.31,;42.93,-34.43,;41.59,-33.66,;40.26,-34.44,;40.27,-35.98,;41.6,-36.74,;41.61,-38.29,;42.95,-39.06,;40.28,-39.06,;38.94,-38.29,;37.61,-39.06,;38.94,-36.75,;37.62,-35.99,;36.28,-36.76,;34.95,-35.99,;33.61,-36.75,;34.95,-34.44,;36.28,-33.67,;36.59,-32.17,;38.12,-32,;38.75,-33.4,;37.61,-34.43,;38.88,-30.66,;38.11,-29.33,;40.42,-30.66,;41.19,-29.32,;42.66,-28.92,;42.26,-27.43,;40.77,-27.84,;45.6,-34.42,;46.93,-35.17,)|