Job #185 - Potential combination
Created at: Last updated at: Current status:
Overall Progress
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Ligand Models 1
| Name | Digoxin |
| 2D and 3D depictions |
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| SMILES | C[C@H]8O[C@@H](O[C@@H]7[C@@H](C)O[C@@H](O[C@@H]6C(C)O[C@@H](O[C@H]5CC[C@@]1(C)[C@H](CC[C@@H]3[C@@H]1C[C@@H](O)[C@]4(C)[C@@H](/C2=C/C(=O)OC2)CC[C@]34O)C5)C[C@@H]6O)C[C@@H]7O)C[C@H](O)[C@@H]8O |
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| Fingerprints | |
Ligand Models 2
| Name | Proscillaridin |
| 2D and 3D depictions |
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| SMILES | C[C@@H]6O[C@@H](O[C@@H]5/C=C\4CC[C@@H]2[C@H](CC[C@]3(C)[C@@H](c1ccc(=O)oc1)CC[C@]23O)[C@@]4(C)CC5)[C@H](O)[C@H](O)[C@H]6O |
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Ligand Models 3
| Name | Anidulafungin |
| 2D and 3D depictions |
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| SMILES | CCCCCOc7ccc(c6ccc(c5ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]1[C@@H](O)[C@@H](C)CN1C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)NC4=O)cc5)cc6)cc7 |
| Model downloads | |
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Ligand Models 4
| Name | Eltrombopag |
| 2D and 3D depictions |
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| SMILES | Cc4ccc(n3nc(C)c(=NNc2cccc(c1cccc(C(=O)O)c1)c2O)c3=O)cc4C |
| Model downloads | |
| Fingerprints | |
Ligand Models 5
| Name | Imatinib |
| 2D and 3D depictions |
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| SMILES | Cc3ccc(NC(=O)c2ccc(CN1CCN(C)CC1)cc2)cc3Nc5nccc(c4cccnc4)n5 |
| Model downloads | |
| Fingerprints | |