Reaction Details Report a problem with these data
Target
Heat shock protein HSP 90-alpha
Ligand
BDBM50343380
Substrate
n/a
Meas. Tech.
ChEMBL_746939 (CHEMBL1777305)
Ki
7±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:
BDBM50343380
Synonyms:
2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic Acid Cyclobutylamide | CHEMBL1774918
Type:
Small organic molecule
Emp. Form.:
C22H23Cl2N7O2
Mol. Mass.:
488.37
SMILES:
Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1)C(=O)NC1CCC1 |(-9.61,-3.87,;-8.28,-3.11,;-8.28,-1.56,;-6.95,-.79,;-6.64,.71,;-5.11,.88,;-4.48,-.52,;-5.62,-1.55,;-5.61,-3.11,;-6.95,-3.88,;-4.28,-3.87,;-4.28,-5.41,;-5.62,-6.18,;-2.95,-6.18,;-1.61,-5.41,;-.28,-6.18,;-1.62,-3.86,;-2.96,-3.1,;-2.96,-1.56,;-1.63,-.78,;-.3,-1.55,;1.04,-.77,;2.44,-1.39,;3.47,-.24,;2.69,1.09,;1.19,.76,;-4.34,2.22,;-5.12,3.55,;-2.8,2.22,;-2.04,3.56,;-.56,3.96,;-.97,5.45,;-2.45,5.04,)|