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The CHIKV dataset contains one molecule for each modeled structure of the four non-structural proteins (Nsp1-4) with their binding energies. The corresponding molecules and the complexes can be retetrived.
| S.No | Protein model | Molecules | IUPAC Name | Protein-lig complex | Binding Energy |
| 1 | Nsp1.1 | Mol1 | 3-[(4-Methoxy-3-morpholin-4-ylmethyl-benzylidene)-amino]-2-thioxo-thiazolidin-4-one | Nsp1.1_mol1 | -8.61 |
| 2 | Nsp1.2 | Mol2 | (2,5-Dimethoxy-phenyl)-[4-(4-methoxy-phenyl)-piperazin-1-yl]-methanethione | Nsp1.2_mol2 | -8.95 |
| 3 | Nsp1.3 | Mol3 | 4,6-Dimethyl-2-(2-methyl-4-pyrrolidin-1-yl-benzylidene)-5-thioxo-cyclohexane-1,3-dione | Nsp1.3_mol3 | -8.91 |
| 4 | Nsp1.4 | Mol4 | 4-Ethyl-1-methyl-2-(4-prop-2-ynyloxy-benzylidene)-5-thioxo-pyrrolidin-3-one | Nsp1.4_mol4 | -17.13 |
| 5 | Nsp1.5 | Mol5 | 5-(4-Dimethylamino-benzylidene)-2-(4-methyl-piperazin-1-yl)-thiazol-4-one | Nsp1.5_mol5 | -7.98 |
| 6 | Nsp2.1 | Mol6 | 2-Methyl-5-[4-(3-naphthalen-2-yl-propynoyl)-piperazin-1-yl]-2H-pyridazin-3-one | Nsp2.1_mol6 | -12.22 |
| 7 | Nsp2.2 | Mol7 | N-Cyclopropyl-2-(4-dimethylamino-6-oxo-6H-pyridazin-1-yl)-N-(3-phenyl-prop-2-ynyl)-acetamide | Nsp2.2_mol7 | -11.07 |
| 8 | Nsp2.3 | Mol8 | 5-(4-Ethoxy-benzylidene)-3-[3-(4-methyl-piperazin-1-yl)-3-oxo-propyl]-2-thioxo-thiazolidin-4-one | Nsp2.3_mol8 | -9.21 |
| 9 | Nsp2.4 | Mol9 | 1-(8-Methoxy-4,4-dimethyl-1-thioxo-1,4-dihydro-2,3-dithia-5-aza-cyclopenta[a]naphthalen-5-yl)-2-morpholin-4-yl-ethanone | Nsp2.4_mol9 | -8.86 |
| 10 | Nsp2.5 | Mol10 | (4-Dimethylamino-phenyl)-(4-m-tolyl-piperazin-1-yl)-methanethione | Nsp2.5_mol10 | -8.43 |
| 11 | Nsp3.1 | Mol11 | 1-(2-Dimethylamino-ethyl)-5-(4-dimethylamino-phenyl)-3-hydroxy-4-(4-methoxy-benzoyl)-pyrrolidin-2-one | Nsp3.1_mol11 | -11.04 |
| 12 | Nsp3.2 | Mol12 | 1,3,7-trimethyl-8-({[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]methyl}sulfanyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione | Nsp3.2_mol12 | -9.65 |
| 13 | Nsp3.3 | Mol13 | 5-(3-Bromo-4-dimethylamino-benzylidene)-1,3-dimethyl-2-thioxo-dihydro-pyrimidine-4,6-dione | Nsp3.3_mol13 | -9.26 |
| 14 | Nsp3.4 | Mol14 | 5-(1,3-Dimethyl-2-oxo-2,3-dihydro-1H-benzoimidazol-5-ylmethylene)-1,3-dimethyl-2-thioxo-dihydro-pyrimidine-4,6-dione | Nsp3.4_mol14 | -10.08 |
| 15 | Nsp3.5 | Mol15 | 5-(2-Dimethylamino-pyrimidin-5-ylmethylene)-1,3-dimethyl-2-thioxo-dihydro-pyrimidine-4,6-dione | Nsp3.5_mol15 | -9.01 |
| 16 | Nsp4.1 | Mol16 | 1-(3-Morpholin-4-yl-propyl)-6-oxo-piperidine-3-carboxylic acid allyl-prop-2-ynyl-amide | Nsp4.1_mol16 | -14.49 |
| 17 | Nsp4.2 | Mol17 | 5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)(3-fluorophenyl)methyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione | Nsp4.2_mol17 | -9.79 |
| 18 | Nsp4.3 | Mol18 | 3-[3-(2-Methoxy-ethyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]-1-methyl-1,3-dihydro-indol-2-one | Nsp4.3_mol18 | -8.75 |
| 19 | Nsp4.4 | Mol19 | (4-Cyano-7-methyl-1-morpholin-4-yl-5,6,7,8-tetrahydro-[2,7]naphthyridin-3-ylsulfanyl)-acetic acid ethyl ester | Nsp4.4_mol19 | -9.01 |
| 20 | Nsp4.5 | Mol20 | 3-[3-(4-Methyl-piperazin-1-yl)-3-oxo-propyl]-2-thioxo-5-(3,4,5-trimethoxy-benzylidene)-thiazolidin-4-one | Nsp4.5_mol20 | -9.00 |
All the ligands are neutral. Binding energies are shown in Kcal/mol.
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