Job #258 - 1

Created at: Last updated at: Current status:

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 Overall Progress
100.000%
 Ligand Models 1
Name Ethyl ferulate
2D and 3D depictions 2D Depiction of 1 3D Depiction of 1
SMILES CCOC(=O)/C=C/c1ccc(O)c(OC)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 2
Name Galuteolin
2D and 3D depictions 2D Depiction of 1 3D Depiction of 1
SMILES O=c3cc(c1ccc(O)c(O)c1)oc4cc(O)cc(OC2OC(CO)C(O)C(O)C2O)c34
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 Ferulic acid
2D and 3D depictions 2D Depiction of 1 3D Depiction of 1
SMILES COc1cc(/C=C/C(=O)O)ccc1O
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 Cryptotanshinone
2D and 3D depictions 2D Depiction of 1 3D Depiction of 1
SMILES CC1COc3c1c(=O)c(=O)c4c2CCCC(C)(C)c2ccc34
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 Chlorogenic acid
2D and 3D depictions 2D Depiction of 1 3D Depiction of 1
SMILES O=C(/C=C/c1ccc(O)c(O)c1)OC2CC(O)(C(=O)O)CC(O)C2O
Model downloads
SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints
MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10