Job #507 - Psp case study

Created at: Last updated at: Current status:

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 Overall Progress
72.857%
 Ligand Models 1
Name Remdesivir
2D and 3D depictions 2D Depiction of Psp case study 3D Depiction of Psp case study
SMILES CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@H]3O[C@@](C#N)(c1ccc2c(N)ncnn12)[C@H](O)[C@@H]3O)Oc4ccccc4
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 Remdesivir triphosphate
2D and 3D depictions 2D Depiction of Psp case study 3D Depiction of Psp case study
SMILES N#CC(O)(c1ccc2c(N)ncnn12)C(O)CO.COP(=O)(O)OP(=O)(O)OP(=O)(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