Reaction Details | |||
---|---|---|---|
Report a problem with these data | |||
Target | Heat shock protein HSP 90-alpha | ||
Ligand | BDBM50343369 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | ChEMBL_746939 (CHEMBL1777305) | ||
Ki | 18±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: |
| ||
BDBM50343369 | |||
n/a | |||
Name | BDBM50343369 | ||
Synonyms: | 2-Amino-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic Acid Cyclopropylamide | CHEMBL1774908 | ||
Type | Small organic molecule | ||
Emp. Form. | C20H20Cl2F3N5O2 | ||
Mol. Mass. | 490.306 | ||
SMILES | Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCCC(F)(F)F)C(=O)NC1CC1 |(5.03,-23.43,;6.37,-22.66,;6.37,-21.12,;7.7,-20.35,;8.01,-18.85,;9.54,-18.68,;10.17,-20.08,;9.03,-21.11,;9.04,-22.66,;7.7,-23.43,;10.36,-23.43,;10.36,-24.97,;9.03,-25.74,;11.7,-25.74,;13.03,-24.97,;14.37,-25.73,;13.02,-23.42,;11.69,-22.66,;11.68,-21.12,;13.01,-20.34,;14.35,-21.11,;15.68,-20.33,;17.02,-21.1,;18.35,-20.32,;17.03,-22.64,;18.34,-21.86,;10.3,-17.34,;9.53,-16.01,;11.84,-17.33,;12.62,-18.67,;12.63,-20.2,;13.96,-19.42,)| | ||
Structure |