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Job #85 - LTJv9

Created at: Last updated at: Current status:

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Overall Progress

99.897%

Ligand Models 1

Name	Grazoprevir
2D and 3D depictions
SMILES	C=C[C@@H]1C[C@]1(NC(=O)[C@@H]2C[C@@H]6CN2C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCCc5nc4ccc(OC)cc4nc5O6)C(=O)NS(=O)(=O)C7CC7
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	Tenofovir disoproxil
2D and 3D depictions
SMILES	CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn2cnc1c(N)ncnc12)OCOC(=O)OC(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 3

Name	Asunaprevir
2D and 3D depictions
SMILES	C=C[C@@H]1C[C@]1(NC(=O)[C@@H]4C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN4C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C5CC5
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	Penciclovir
2D and 3D depictions
SMILES	Nc2nc(=O)c1ncn(CCC(CO)CO)c1[nH]2
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	Voxilaprevir
2D and 3D depictions
SMILES	CC[C@@H]5[C@@H]4CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@@H]1CCCCC(F)(F)c3nc2ccc(OC)cc2nc3O4)[C@@H]5C(=O)N[C@]7(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]7C(F)F
Model downloads SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10