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Job #79 - LTJv3

Created at: Last updated at: Current status:

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Overall Progress

99.897%

Ligand Models 1

Name	Lopinavir
2D and 3D depictions
SMILES	Cc1cccc(C)c1OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)N4CCCNC4=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 2

Name	Cobicistat
2D and 3D depictions
SMILES	CC(C)c5nc(CN(C)C(=O)N[C@@H](CCN1CCOCC1)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc3cncs3)Cc4ccccc4)cs5
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	Lisinopril
2D and 3D depictions
SMILES	NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N2CCC[C@H]2C(=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

Ligand Models 4

Name	Ramipril
2D and 3D depictions
SMILES	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N3[C@H](C(=O)O)C[C@@H]2CCC[C@@H]23
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	Moexipril
2D and 3D depictions
SMILES	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N3Cc2cc(OC)c(OC)cc2C[C@H]3C(=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