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Job #90 - LTJv14

Created at: Last updated at: Current status:

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Overall Progress

99.897%

Ligand Models 1

Name	Elvitegravir
2D and 3D depictions
SMILES	COc1cc3c(cc1Cc2cccc(Cl)c2F)c(=O)c(C(=O)O)cn3[C@H](CO)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	Daclatasvir
2D and 3D depictions
SMILES	COC(=O)N[C@H](C(=O)N1CCC[C@H]1c6ncc(c5ccc(c4ccc(c3cnc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc4)cc5)[nH]6)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 3

Name	Amantadine
2D and 3D depictions
SMILES	NC23CC1CC(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

Ligand Models 4

Name	Ritonavir
2D and 3D depictions
SMILES	CC(C)c4nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc3cncs3)C(C)C)cs4
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	Tenofovir alafenamide
2D and 3D depictions
SMILES	CC(C)OC(=O)[C@H](C)NP(=O)(CO[C@H](C)Cn2cnc1c(N)ncnc12)Oc3ccccc3
Model downloads SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10