Reaction Details | |||
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Target | Reverse transcriptase/RNaseH | ||
Ligand | BDBM50036573 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | ChEMBL_195058 (CHEMBL797513) | ||
IC50 | 437100±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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BDBM50036573 | |||
n/a | |||
Name | BDBM50036573 | ||
Synonyms: | (S)-5-Ethynyl-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulen-1-one | 5-Ethynyl-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulen-1-one | CHEMBL298626 | ||
Type | Small organic molecule | ||
Emp. Form. | C18H21N3O | ||
Mol. Mass. | 295.3788 | ||
SMILES | C[C@H]1Cn2c3c(CN1CC=C(C)C)c(ccc3[nH]c2=O)C#C |wD:1.0,(12.86,-15.82,;12.86,-14.28,;14.23,-13.61,;14.56,-12.09,;13.59,-10.9,;12.05,-10.9,;11.09,-12.12,;11.46,-13.63,;10.27,-14.59,;8.83,-14.05,;7.63,-15.03,;7.87,-16.54,;6.19,-14.47,;11.28,-9.59,;12.05,-8.26,;13.59,-8.24,;14.36,-9.57,;15.85,-9.9,;16.01,-11.42,;17.34,-12.19,;9.74,-9.6,;8.2,-9.59,)| | ||
Structure |