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Job #217 - Non anti-pain

Created at: Last updated at: Current status:

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Overall Progress

100.000%

Ligand Models 1

Name	Zanamivir
2D and 3D depictions
SMILES	CC(=O)N[C@@H]1[C@@H](/N=C(N)\N)\C=C(C(=O)O)/O[C@H]1[C@H](O)[C@H](O)CO
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	Laninamivir
2D and 3D depictions
SMILES	CO[C@H]([C@H](O)CO)[C@@H]1O/C(C(=O)O)=C\[C@H](NC(=N)N)[C@H]1NC(C)=O
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	Oseltamivir
2D and 3D depictions
SMILES	CCOC(=O)/C1=C/[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
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 4

Name	Peramivir
2D and 3D depictions
SMILES	CCC(CC)[C@H](NC(C)=O)[C@H]1[C@H](NC(=N)N)C[C@H](C(=O)O)[C@H]1O
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 5

Name	Baloxavir
2D and 3D depictions
SMILES	COC(=O)OCOc6c5C(=O)N1CCOC[C@H]1N([C@@H]4c2ccccc2SCc3c(F)c(F)ccc34)n5ccc6=O
Model downloads SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10