Ki Summary BindingDB logo
myBDB logout
Reaction Details
Report a problem with these data
TargetHeat shock protein HSP 90-alpha
LigandBDBM50343356
Substrate/Competitorn/a
Meas. Tech.ChEMBL_746939
Ki 11±n/a nM
Citation Zehnder LBennett MMeng JHuang BNinkovic SWang FBraganza JTatlock JJewell TZhou JZBurke BWang JMaegley KMehta PPYin MJGajiwala KSHickey MJYamazaki SSmith EKang PSistla ADovalsantos EGehring MRKania RWythes MKung 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.:Get all data from this article,  Assay Method
 
Heat shock protein HSP 90-alpha
Name:Heat shock protein HSP90
Synonyms: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:n/a
Residue:732
Sequence:
MPEETQTQDQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIR
YESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFME
ALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPM
GRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKERDKEVSDDEAEEKED
KEEEKEKEEKESEDKPEIEDVGSDEEEEKKDGDKKKKKKIKEKYIDQEELNKTKPIWTRN
PDDITNEEYGEFYKSLTNDWEDHLAVKHFSVEGQLEFRALLFVPRRAPFDLFENRKKKNN
IKLYVRRVFIMDNCEELIPEYLNFIRGVVDSEDLPLNISREMLQQSKILKVIRKNLVKKC
LELFTELAEDKENYKKFYEQFSKNIKLGIHEDSQNRKKLSELLRYYTSASGDEMVSLKDY
CTRMKENQKHIYYITGETKDQVANSAFVERLRKHGLEVIYMIEPIDEYCVQQLKEFEGKT
LVSVTKEGLELPEDEEEKKKQEEKKTKFENLCKIMKDILEKKVEKVVVSNRLVTSPCCIV
TSTYGWTANMERIMKAQALRDNSTMGYMAAKKHLEINPDHSIIETLRQKAEADKNDKSVK
DLVILLYETALLSSGFSLEDPQTHANRIYRMIKLGLGIDEDDPTADDTSAAVTEEMPPLE
GDDDTSRMEEVD
Blast this sequence in BindingDB or PDB
  Blast E-value cutoff:
BDBM50343356
n/a
NameBDBM50343356
Synonyms:2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic Acid(2,2-Difluoropropyl)amide | 2-amino-4-{2,4-dichloro-6-[2-(1H-pyrazol-1-yl)ethoxy]phenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide | CHEMBL1738805
TypeSmall organic molecule
Emp. Form.C21H21Cl2F2N7O2
Mol. Mass.512.34
SMILESCC(F)(F)CNC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1 |(6.7,-3.68,;7.3,-2.61,;7.93,-3.67,;8.54,-2.59,;6.52,-1.28,;4.98,-1.29,;4.2,.03,;4.8,1.11,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-3.45,-1.38,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,;-1.02,3.09,;-2.36,3.86,;-3.43,3.24,;-2.37,5.4,;-1.04,6.17,;-1.04,7.41,;.3,5.41,;.31,3.87,;1.64,3.11,;2.97,3.88,;4.31,3.12,;5.64,3.9,;5.77,5.42,;7.28,5.75,;8.06,4.42,;7.04,3.27,)|
Structure
Search PDB for entries with ligand similarity:Similarity to this molecule at least: