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Job #74 - LTJv1

Created at: Last updated at: Current status:

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Overall Progress

100.000%

Ligand Models 1

Name	Oxycodone
2D and 3D depictions
SMILES	COc2ccc1C[C@H]4N(C)CC[C@]35c1c2O[C@H]3C(=O)CC[C@@]45O
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	Morphine
2D and 3D depictions
SMILES	CN4CC[C@]23c1c5ccc(O)c1O[C@H]2C(O)/C=C\[C@H]3[C@H]4C5
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	Methadone
2D and 3D depictions
SMILES	CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2
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	Pethidine
2D and 3D depictions
SMILES	CCOC(=O)C2(c1ccccc1)CCN(C)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	Fentanyl
2D and 3D depictions
SMILES	CCC(=O)N(c1ccccc1)C3CCN(CCc2ccccc2)CC3
Model downloads SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10