Job #220 - anti-pain drug v1

Created at: Last updated at: Current status:

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 Overall Progress
100.000%
 Ligand Models 1
Name Amitriptyline
2D and 3D depictions 2D Depiction of anti-pain drug v1 3D Depiction of anti-pain drug v1
SMILES CN(C)CC/C=C/2c1ccccc1CCc3ccccc23
Model downloads
SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
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MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10
 Ligand Models 2
Name Tramadol
2D and 3D depictions 2D Depiction of anti-pain drug v1 3D Depiction of anti-pain drug v1
SMILES COc2cccc([C@@]1(O)CCCC[C@@H]1CN(C)C)c2
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 Ibuprofen
2D and 3D depictions 2D Depiction of anti-pain drug v1 3D Depiction of anti-pain drug v1
SMILES CC(C)Cc1ccc(C(C)C(=O)O)cc1
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 Fenbufen
2D and 3D depictions 2D Depiction of anti-pain drug v1 3D Depiction of anti-pain drug v1
SMILES O=C(O)CCC(=O)c2ccc(c1ccccc1)cc2
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 Diclofenac
2D and 3D depictions 2D Depiction of anti-pain drug v1 3D Depiction of anti-pain drug v1
SMILES O=C(O)Cc1ccccc1Nc2c(Cl)cccc2Cl
Model downloads
SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints
MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10