Job #185 - Potential combination

Created at: Last updated at: Current status:


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 Overall Progress
98.341%
 Ligand Models 1
Name Digoxin
2D and 3D depictions 2D Depiction of Potential combination 3D Depiction of Potential combination
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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 Ligand Models 2
Name Proscillaridin
2D and 3D depictions 2D Depiction of Potential combination 3D Depiction of Potential combination
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 2D Depiction of Potential combination 3D Depiction of Potential combination
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
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 Ligand Models 4
Name Eltrombopag
2D and 3D depictions 2D Depiction of Potential combination 3D Depiction of Potential combination
SMILES Cc4ccc(n3nc(C)c(=NNc2cccc(c1cccc(C(=O)O)c1)c2O)c3=O)cc4C
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 Ligand Models 5
Name Imatinib
2D and 3D depictions 2D Depiction of Potential combination 3D Depiction of Potential combination
SMILES Cc3ccc(NC(=O)c2ccc(CN1CCN(C)CC1)cc2)cc3Nc5nccc(c4cccnc4)n5
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