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Job #187 - Digoxin+Proscillaridin+Eltrombopag

Created at: Last updated at: Current status:

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Overall Progress

100.000%

Ligand Models 1

Name	Digoxin
2D and 3D depictions
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
Model downloads SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10

Ligand Models 2

Name	Proscillaridin
2D and 3D depictions
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
Model downloads SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10

Ligand Models 3

Name	Eltrombopag
2D and 3D depictions
SMILES	Cc4ccc(n3nc(C)c(=NNc2cccc(c1cccc(C(=O)O)c1)c2O)c3=O)cc4C
Model downloads SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10