| Reaction Details |
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 | Report a problem with these data |
| Target | Reverse transcriptase/RNaseH |
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| Ligand | BDBM50279762 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | ChEMBL_197263 (CHEMBL804179) |
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| EC50 | 33±n/a nM |
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| Citation |  Eriksson, MA; Pitera, J; Kollman, PA Prediction of the binding free energies of new TIBO-like HIV-1 reverse transcriptase inhibitors using a combination of PROFEC, PB/SA, CMC/MD, and free energy calculations. J Med Chem42:868-81 (1999) [PubMed] Article |
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| More Info.: | Get all data from this article, Assay Method |
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| Reverse transcriptase/RNaseH |
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| Name: | Reverse transcriptase/RNaseH |
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| Synonyms: | HIV-1 Reverse Transcriptase RNase H | Human immunodeficiency virus type 1 reverse transcriptase | Reverse transcriptase/RNaseH |
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| Type: | PROTEIN |
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| Mol. Mass.: | 65229.15 |
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| Organism: | Human immunodeficiency virus 1 |
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| Description: | ChEMBL_1473730 |
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| Residue: | 566 |
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| Sequence: | PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPV
FAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKRKSVTVLDVGDAYFSVPL
DEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVI
YQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWT
VQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIRVRQLCKLLRGTKALTEVIPLTEEAE
LELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLRTGKYARMRGA
HTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTP
PLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQ
AIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHK
GIGGNEQVDKLVSAGIRKVLFLDGID
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| BDBM50279762 |
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| n/a |
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| Name | BDBM50279762 |
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| Synonyms: | (5S)-9-chloro-5-methyl-6-(3-methylbut-2-enyl)-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione | (7R,8S)-4-Chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione | (S)-4-Chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione | (S)-7-Allyl-4-chloro-8-methyl-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione | 14-(1-ethynyl)-9,15-dimethyl-(1S,9R,10R,11S,14R)-tetracyclo[8.7.0.02,7.011,15]heptadec-2(7)-en-14-ol | 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE | 4-Chloro-8-methyl-7-(3-methyl-but-1-enyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione | 4-Chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione(9-Cl TIBO) | 7-Allyl-9-chloro-8-methyl-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulen-1-one | 9-Chloro-5-methyl-6-(3-methyl-but-2-enyl)-1,5,6,7-tetrahydro-benzo[e][1,4]diazepine-2-thione | CHEMBL293498 | R-82913 |
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| Type | Small organic molecule |
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| Emp. Form. | C16H20ClN3S |
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| Mol. Mass. | 321.868 |
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| SMILES | C[C@H]1Cn2c3c(CN1CC=C(C)C)cc(Cl)cc3[nH]c2=S |wD:1.0,(11.88,-16.19,;11.86,-14.64,;13.24,-13.98,;13.57,-12.47,;12.6,-11.27,;11.07,-11.28,;10.11,-12.49,;10.46,-13.99,;9.27,-14.97,;7.83,-14.43,;6.62,-15.39,;5.19,-14.85,;6.87,-16.91,;10.3,-9.95,;11.06,-8.61,;10.27,-7.28,;12.6,-8.61,;13.37,-9.95,;14.87,-10.27,;15.02,-11.79,;16.37,-12.56,)| |
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| Structure | 
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