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Job #88 - LTJv12

Created at: Last updated at: Current status:

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Overall Progress

100.000%

Ligand Models 1

Name	Saquinavir
2D and 3D depictions
SMILES	CC(C)(C)NC(=O)[C@@H]2C[C@@H]1CCCC[C@@H]1CN2C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(N)=O)NC(=O)c5ccc4ccccc4n5
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	Valganciclovir
2D and 3D depictions
SMILES	CC(C)[C@H](N)C(=O)OCC(CO)OCn2cnc1c(=O)nc(N)[nH]c12
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	Nelfinavir
2D and 3D depictions
SMILES	Cc1c(O)cccc1C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN4C[C@H]3CCCC[C@H]3C[C@H]4C(=O)NC(C)(C)C
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	Rilpivirine
2D and 3D depictions
SMILES	Cc1cc(/C=C/C#N)cc(C)c1Nc3ccnc(Nc2ccc(C#N)cc2)n3
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	Foscarnet
2D and 3D depictions
SMILES	O=C(O)P(=O)(O)O
Model downloads SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10