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Job #84 - LTJv8

Created at: Last updated at: Current status:

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Overall Progress

100.000%

Ligand Models 1

Name	Dasabuvir
2D and 3D depictions
SMILES	COc4c(c2ccc1cc(NS(C)(=O)=O)ccc1c2)cc(n3ccc(=O)[nH]c3=O)cc4C(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 2

Name	Telaprevir
2D and 3D depictions
SMILES	CCC[C@H](NC(=O)[C@@H]2[C@H]1CCC[C@H]1CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c3cnccn3)C4CCCCC4)C(C)(C)C)C(=O)C(=O)NC5CC5
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	Idoxuridine
2D and 3D depictions
SMILES	O=c2[nH]c(=O)n([C@H]1C[C@H](O)[C@@H](CO)O1)cc2I
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	Nevirapine
2D and 3D depictions
SMILES	Cc1ccnc3c1[nH]c(=O)c2cccnc2n3C4CC4
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	Rimantadine
2D and 3D depictions
SMILES	CC(N)C23CC1CC(CC(C1)C2)C3
Model downloads SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10