Job #257 - 1

Created at: Last updated at: Current status:

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 Overall Progress
100.000%
 Ligand Models 1
Name Albiflorin
2D and 3D depictions 2D Depiction of 1 3D Depiction of 1
SMILES CC15CC(O)C3CC1(OC2OC(CO)C(O)C(O)C2O)C3(COC(=O)c4ccccc4)C(=O)O5
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 Benzoylpaeoniflorin
2D and 3D depictions 2D Depiction of 1 3D Depiction of 1
SMILES CC14CC3(O)OC(O1)C5(COC(=O)c2ccccc2)C3CC45OC7OC(COC(=O)c6ccccc6)C(O)C(O)C7O
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 Apigenin
2D and 3D depictions 2D Depiction of 1 3D Depiction of 1
SMILES O=c2cc(c1ccc(O)cc1)oc3cc(O)cc(O)c23
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 Caffeic acid
2D and 3D depictions 2D Depiction of 1 3D Depiction of 1
SMILES O=C(O)/C=C\c1ccc(O)c(O)c1
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 Butylidenephthalide
2D and 3D depictions 2D Depiction of 1 3D Depiction of 1
SMILES CCCC=c1oc(=O)c2ccccc12
Model downloads
SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints
MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10