Job #418 - Nirmatrelvir modification

Created at: Last updated at: Current status:

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 Overall Progress
100.000%
 Ligand Models 1
Name Nirmatrelvir Modify
2D and 3D depictions 2D Depiction of Nirmatrelvir modification 3D Depiction of Nirmatrelvir modification
SMILES CC(C)(c1ccccc1)C(NC(=O)C(F)(F)F)C(=O)N2CC4C(C2C(=O)NC(C#N)CC3CCNC3=O)C4(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 Nirmatrelvir
2D and 3D depictions 2D Depiction of Nirmatrelvir modification 3D Depiction of Nirmatrelvir modification
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