Reaction Details | |||
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Target | Heat shock protein HSP 90-alpha | ||
Ligand | BDBM50343371 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | ChEMBL_746939 (CHEMBL1777305) | ||
Ki | 110±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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BDBM50343371 | |||
n/a | |||
Name | BDBM50343371 | ||
Synonyms: | 2-amino-N-cyclobutyl-4-(2,4-dichloro-6-propoxyphenyl)-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxamide | CHEMBL1774909 | ||
Type | Small organic molecule | ||
Emp. Form. | C20H23Cl2N5O2 | ||
Mol. Mass. | 436.335 | ||
SMILES | CCCOc1cc(Cl)cc(Cl)c1-c1nc(N)nc2CN(Cc12)C(=O)NC1CCC1 |(47.01,-20.7,;45.68,-21.48,;44.34,-20.71,;43.01,-21.49,;43.02,-23.03,;44.36,-23.79,;44.36,-25.34,;45.7,-26.1,;43.03,-26.11,;41.7,-25.34,;40.36,-26.11,;41.7,-23.8,;40.37,-23.03,;39.03,-23.8,;37.7,-23.03,;36.36,-23.8,;37.7,-21.49,;39.03,-20.72,;39.34,-19.21,;40.87,-19.05,;41.5,-20.45,;40.36,-21.48,;41.63,-17.71,;40.86,-16.38,;43.17,-17.7,;43.94,-16.37,;45.42,-15.97,;45.01,-14.48,;43.53,-14.89,)| | ||
Structure |