Reaction Details | |||
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Target | Heat shock protein HSP 90-alpha | ||
Ligand | BDBM50343367 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | ChEMBL_746939 (CHEMBL1777305) | ||
Ki | 38±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 Chem54:3368-85 (2011) [PubMed] Article | ||
More Info.: | Get all data from this article, Assay Method | ||
Heat shock protein HSP 90-alpha | |||
Name: | Heat shock protein 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: |
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BDBM50343367 | |||
n/a | |||
Name | BDBM50343367 | ||
Synonyms: | 2-Amino-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic Acid Cyanoethylamide | CHEMBL1774906 | ||
Type | Small organic molecule | ||
Emp. Form. | C20H19Cl2F3N6O2 | ||
Mol. Mass. | 503.305 | ||
SMILES | Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCCC(F)(F)F)C(=O)NCCC#N |(39.47,-8.84,;40.81,-8.07,;40.81,-6.52,;42.14,-5.75,;42.45,-4.25,;43.98,-4.08,;44.61,-5.48,;43.47,-6.52,;43.48,-8.07,;42.14,-8.84,;44.8,-8.83,;44.8,-10.38,;43.47,-11.15,;46.14,-11.14,;47.47,-10.37,;48.81,-11.14,;47.46,-8.82,;46.13,-8.06,;46.12,-6.52,;47.45,-5.75,;48.79,-6.51,;50.12,-5.73,;51.46,-6.5,;52.79,-5.72,;51.47,-8.04,;52.78,-7.26,;44.74,-2.75,;43.97,-1.41,;46.28,-2.74,;47.06,-4.07,;48.6,-4.06,;49.36,-2.73,;50.13,-1.39,)| | ||
Structure |