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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Dimer of Gag-Pol polyprotein [489-587] | ||
| Ligand | BDBM305 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | Protease Inhibition Assay | ||
| IC50 | 3.8±n/a nM | ||
| Comments | k309r351 | ||
| Citation |  Kim, BM; Evans, BE; Gilbert, KF; Hanifin, CM; Vacca, JP; Michelson, SR; Darke, PL; Zugay, JA Cycloalkylpiperazines as HIV-1 Protease Inhibitors: Enhanced Oral Absorption Bioorg Med Chem Lett5:2707-12 (1995) | ||
| More Info.: | Get all data from this article, Assay Method | ||
| Dimer of Gag-Pol polyprotein [489-587] | |||
| Name: | Dimer of Gag-Pol polyprotein [489-587] | ||
| Synonyms: | HIV-1 Protease | ||
| Type: | Protein Complex | ||
| Mol. Mass.: | n/a | ||
| Description: | n/a | ||
| Components: | This complex has 2 components. | ||
| Component 1 | |||
| Name: | Gag-Pol polyprotein [489-587] | ||
| Synonyms: | HIV protease | HIV-1 Protease (NY5-type sequence) | HIV-1 Protease chain A | HIV-1 Protease chain B | POL_HV1N5 | gag-pol | ||
| Type: | Enzyme Subunit | ||
| Mol. Mass.: | 10822.21 | ||
| Organism: | Human immunodeficiency virus type 1 | ||
| Description: | P12497[489-587] | ||
| Residue: | 99 | ||
| Sequence: |
| ||
| Component 2 | |||
| Name: | Gag-Pol polyprotein [489-587] | ||
| Synonyms: | HIV protease | HIV-1 Protease (NY5-type sequence) | HIV-1 Protease chain A | HIV-1 Protease chain B | POL_HV1N5 | gag-pol | ||
| Type: | Enzyme Subunit | ||
| Mol. Mass.: | 10822.21 | ||
| Organism: | Human immunodeficiency virus type 1 | ||
| Description: | P12497[489-587] | ||
| Residue: | 99 | ||
| Sequence: |
| ||
| BDBM305 | |||
| n/a | |||
| Name | BDBM305 | ||
| Synonyms: | (2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(3-phenylcyclobutyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate | 1-(2OHPr)-4-Substit-piperazine, thienyl carbamate deriv. 16 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C37H54N4O6S | ||
| Mol. Mass. | 682.913 | ||
| SMILES | CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CC(C1)c1ccccc1 |r,w:38.40,wU:3.2,4.10,30.33,wD:14.14,22.24,(8.99,-13.8,;10.19,-12.09,;11.85,-12.8,;9.33,-10.83,;9.87,-9.17,;8.45,-8.14,;7.04,-9.17,;7.58,-10.83,;6.22,-11.72,;8.45,-12.09,;11.32,-8.44,;13.05,-9.69,;13.05,-11.25,;14.4,-8.49,;15.9,-9.59,;15.89,-11.25,;15.05,-12.77,;16.35,-13.52,;16.35,-15.02,;15.05,-15.77,;13.75,-15.02,;13.75,-13.52,;17.15,-8.8,;17.15,-7.44,;18.24,-9.65,;19.76,-8.87,;19.76,-7.12,;21.27,-6.24,;22.79,-7.12,;22.79,-8.87,;21.27,-9.74,;21.27,-11.17,;20.32,-11.95,;22.16,-11.85,;24.07,-11.85,;25.17,-10.65,;25.17,-11.8,;25.02,-13.25,;24.22,-6.3,;24.22,-4.55,;25.97,-4.55,;25.97,-6.3,;27.21,-3.75,;27.13,-2.28,;28.36,-1.48,;29.67,-2.15,;29.75,-3.62,;28.52,-4.42,)| | ||
| Structure | 
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