Reaction Details | |||
---|---|---|---|
Report a problem with these data | |||
Target | Heat shock protein HSP 90-alpha | ||
Ligand | BDBM50343366 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | ChEMBL_746939 (CHEMBL1777305) | ||
Ki | 26±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: |
| ||
BDBM50343366 | |||
n/a | |||
Name | BDBM50343366 | ||
Synonyms: | 2-Amino-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic Acid Ethylamide | CHEMBL1774905 | ||
Type | Small organic molecule | ||
Emp. Form. | C19H20Cl2F3N5O2 | ||
Mol. Mass. | 478.296 | ||
SMILES | CCNC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCCC(F)(F)F |(33.65,-4.97,;32.11,-4.98,;31.34,-3.65,;29.8,-3.65,;29.02,-2.32,;29.03,-4.99,;27.51,-5.16,;27.19,-6.66,;25.87,-7.43,;25.86,-8.98,;24.53,-9.74,;27.2,-9.75,;28.53,-8.97,;28.53,-7.42,;29.66,-6.39,;29.86,-9.74,;29.86,-11.28,;28.53,-12.05,;31.19,-12.05,;32.53,-11.28,;33.86,-12.05,;32.52,-9.73,;31.19,-8.97,;31.18,-7.43,;32.51,-6.65,;33.85,-7.42,;35.18,-6.64,;36.51,-7.41,;37.85,-6.63,;36.52,-8.95,;37.84,-8.17,)| | ||
Structure |