Job #498 - Case_study_1_mini

Created at: Last updated at: Current status:

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 Overall Progress
100.000%
 Ligand Models 1
Name Paxlovid
2D and 3D depictions 2D Depiction of Case_study_1_mini 3D Depiction of Case_study_1_mini
SMILES CC(C)(C)C(NC(=O)C(F)(F)F)C(=O)N1CC3C(C1C(=O)NC(C#N)CC2CCNC2=O)C3(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 Molnupiravir
2D and 3D depictions 2D Depiction of Case_study_1_mini 3D Depiction of Case_study_1_mini
SMILES CC(C)C(=O)OC[C@H]2O[C@@H](n1ccc(=NO)[nH]c1=O)[C@H](O)[C@@H]2O
Model downloads
SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints
MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10