Reaction Details | |||
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Target | Heat shock protein HSP 90-alpha | ||
Ligand | BDBM50343376 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | ChEMBL_746939 (CHEMBL1777305) | ||
Ki | 190±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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BDBM50343376 | |||
n/a | |||
Name | BDBM50343376 | ||
Synonyms: | 2-Amino-4-[2,4-dichloro-6-(3-hydroxypropoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic Acid Cyclobutylamide | CHEMBL1774914 | ||
Type | Small organic molecule | ||
Emp. Form. | C20H23Cl2N5O3 | ||
Mol. Mass. | 452.334 | ||
SMILES | Nc1nc2CN(Cc2c(n1)-c1c(Cl)cc(Cl)cc1OCCCO)C(=O)NC1CCC1 |(-10.77,-50.11,;-9.43,-49.35,;-9.42,-47.8,;-8.1,-47.03,;-7.78,-45.53,;-6.26,-45.36,;-5.63,-46.76,;-6.76,-47.79,;-6.76,-49.35,;-8.09,-50.12,;-5.43,-50.11,;-5.43,-51.65,;-6.76,-52.42,;-4.1,-52.42,;-2.76,-51.65,;-1.43,-52.42,;-2.77,-50.1,;-4.1,-49.34,;-4.11,-47.8,;-2.78,-47.02,;-1.44,-47.79,;-.11,-47.01,;1.22,-47.78,;-5.49,-44.02,;-6.27,-42.69,;-3.95,-44.02,;-3.19,-42.68,;-1.71,-42.28,;-2.11,-40.79,;-3.6,-41.2,)| | ||
Structure |