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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Reverse transcriptase/RNaseH | ||
| Ligand | BDBM50036570 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_195058 (CHEMBL797513) | ||
| IC50 | 29500±n/a nM | ||
| Citation |  Smith, RH; Jorgensen, WL; Tirado-Rives, J; Lamb, ML; Janssen, PA; Michejda, CJ; Kroeger Smith, MB Prediction of binding affinities for TIBO inhibitors of HIV-1 reverse transcriptase using Monte Carlo simulations in a linear response method. J Med Chem41:5272-86 (1999) [PubMed] Article | ||
| More Info.: | Get all data from this article, Assay Method | ||
| Reverse transcriptase/RNaseH | |||
| Name: | Reverse transcriptase/RNaseH | ||
| Synonyms: | HIV-1 Reverse Transcriptase RNase H | Human immunodeficiency virus type 1 reverse transcriptase | Reverse transcriptase/RNaseH | ||
| Type: | PROTEIN | ||
| Mol. Mass.: | 65229.15 | ||
| Organism: | Human immunodeficiency virus 1 | ||
| Description: | ChEMBL_1473730 | ||
| Residue: | 566 | ||
| Sequence: |
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| BDBM50036570 | |||
| n/a | |||
| Name | BDBM50036570 | ||
| Synonyms: | (S)-5-Ethynyl-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione | 5-Ethynyl-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione | CHEMBL58811 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C18H21N3S | ||
| Mol. Mass. | 311.444 | ||
| SMILES | C[C@H]1Cn2c3c(CN1CC=C(C)C)c(ccc3[nH]c2=S)C#C |wD:1.0,(12.14,-15.83,;12.13,-14.29,;13.51,-13.61,;13.84,-12.11,;12.86,-10.9,;11.32,-10.92,;10.37,-12.13,;10.73,-13.63,;9.54,-14.61,;8.1,-14.05,;6.91,-15.03,;7.15,-16.55,;5.47,-14.47,;10.55,-9.6,;11.32,-8.27,;12.86,-8.26,;13.63,-9.59,;15.13,-9.92,;15.28,-11.43,;16.62,-12.19,;9.01,-9.6,;7.47,-9.6,)| | ||
| Structure | 
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