Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T18477 | Target Info | |||
| Target Name | Heat shock protein 90 alpha (HSP90A) | ||||
| Synonyms | Renal carcinoma antigen NY-REN-38; Lipopolysaccharide-associated protein 2; LPS-associated protein 2; LAP-2; Heat shock protein HSP 90-alpha; Heat shock 86 kDa; HSPCA; HSPC1; HSP90A; HSP86; HSP 86 | ||||
| Target Type | Successful Target | ||||
| Gene Name | HSP90AA1 | ||||
| Biochemical Class | Heat shock protein | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 4-Chloro-6-(2-Methoxyphenyl)pyrimidin-2-Amine | Ligand Info | |||
| Canonical SMILES | COC1=CC=CC=C1C2=CC(=NC(=N2)N)Cl | ||||
| InChI | 1S/C11H10ClN3O/c1-16-9-5-3-2-4-7(9)8-6-10(12)15-11(13)14-8/h2-6H,1H3,(H2,13,14,15) | ||||
| InChIKey | SYQGHXNIIBJJKO-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 46861552 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2XDX Structure of HSP90 with small molecule inhibitor bound | ||||||
| Method | X-ray diffraction | Resolution | 2.42 Å | Mutation | No | [1] |
| PDB Sequence |
PMEEEEVETF
20 AFQAEIAQLM30 SLIINTFYSN40 KEIFLRELIS50 NSSDALDKIR60 YESLTDPSKL 70 DSGKELHINL80 IPNKQDRTLT90 IVDTGIGMTK100 ADLINNLGTI110 AKSGTKAFME 120 ALQAGADISM130 IGQFGVGFYS140 AYLVAEKVTV150 ITKHNDDEQY160 AWESSAGGSF 170 TVRTDTGEPM180 GRGTKVILHL190 KEDQTEYLEE200 RRIKEIVKKH210 SQFIGYPITL 220 FVEK
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| PDB ID: 3R4M 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]pyrimidine-6-carboxamide | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [2] |
| PDB Sequence |
PMEEEEVETF
20 AFQAEIAQLM30 SLIINTFYSN40 KEIFLRELIS50 NSSDALDKIR60 YESLTDPSKL 70 DSGKELHINL80 IPNKQDRTLT90 IVDTGIGMTK100 ADLINNLGTI110 AKSGTKAFME 120 ALQAGADISM130 IGQFGVGFYS140 AYLVAEKVTV150 ITKHNDDEQY160 AWESSAGGSF 170 TVRTDTGEPM180 GRGTKVILHL190 KEDQTEYLEE200 RRIKEIVKKH210 SQFIGYPITL 220 FVEKE
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Fragment-based drug discovery applied to Hsp90. Discovery of two lead series with high ligand efficiency. J Med Chem. 2010 Aug 26;53(16):5942-55. | ||||
| REF 2 | 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]pyrimidine-6-carboxamide. J Med Chem. 2011 May 12;54(9):3368-85. | ||||
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