Job #512 - case-1

Created at: Last updated at: Current status:

See Detailed Output Download CSV

 Overall Progress
100.000%
 Ligand Models 1
Name remdesivir
2D and 3D depictions 2D Depiction of case-1 3D Depiction of case-1
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 remdesiver triphosphate
2D and 3D depictions 2D Depiction of case-1 3D Depiction of case-1
SMILES N#CC3(c1ccc2c(N)ncnn12)OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C3O
Model downloads
SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints
MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10