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Job #230 - Five Analgesic Drugs

Created at: Last updated at: Current status:

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Overall Progress

100.000%

Ligand Models 1

Name	Dihydrocodeine
2D and 3D depictions
SMILES	COc1ccc2C[C@@H]5[C@@H]3CCC(O)[C@@H]4Oc1c2[C@]34CCN5C
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	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 3

Name	Diclofenac
2D and 3D depictions
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

Ligand Models 4

Name	Codeine
2D and 3D depictions
SMILES	COc1ccc2C[C@@H]5[C@@H]3/C=C\[C@H](O)[C@@H]4Oc1c2[C@]34CCN5C
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	Morphine
2D and 3D depictions
SMILES	CN4CC[C@]23c1c5ccc(O)c1O[C@H]2[C@@H](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