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Target
Heat shock protein HSP 90-alpha
Ligand
BDBM50343354
Substrate
n/a
Meas. Tech.
ChEMBL_746939 (CHEMBL1777305)
Ki
6±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 
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:
BDBM50343354
Synonyms:
2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic Acid Bicyclo[1.1.1]pent-1-ylamide | CHEMBL1774924
Type:
Small organic molecule
Emp. Form.:
C23H23Cl2N7O2
Mol. Mass.:
500.38
SMILES:
Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1)C(=O)NC12CC(C1)C2 |(18.48,-15.32,;19.81,-14.55,;19.82,-13.01,;21.14,-12.24,;21.46,-10.74,;22.98,-10.57,;23.61,-11.97,;22.48,-13,;22.48,-14.55,;21.15,-15.33,;23.81,-15.32,;23.81,-16.86,;22.48,-17.63,;25.14,-17.63,;26.48,-16.86,;27.81,-17.62,;26.47,-15.31,;25.14,-14.55,;25.13,-13.01,;26.46,-12.23,;27.8,-13,;29.13,-12.22,;30.53,-12.84,;31.56,-11.69,;30.78,-10.36,;29.28,-10.68,;23.75,-9.23,;22.97,-7.9,;25.29,-9.23,;26.05,-7.89,;27.53,-7.49,;27.13,-6,;25.64,-6.41,;26.11,-6.64,)|
Structure:
Search PDB for entries with ligand similarity: