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Job #222 - anti-pain drug v3

Created at: Last updated at: Current status:

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Overall Progress

99.507%

Ligand Models 1

Name	Amantadine
2D and 3D depictions
SMILES	NC23CC1CC(CC(C1)C2)C3
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	Alfentanil
2D and 3D depictions
SMILES	CCC(=O)N(c1ccccc1)C3(COC)CCN(CCn2nnn(CC)c2=O)CC3
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	Pimecrolimus
2D and 3D depictions
SMILES	CC[C@@H]3/C=C(C)\C[C@H](C)C[C@H](OC)[C@H]4O[C@@](O)(C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](/C(C)=C/[C@@H]2CC[C@H](Cl)[C@H](OC)C2)C(C)[C@@H](O)CC3=O)[C@H](C)C[C@@H]4OC
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	Levacetylmethadol
2D and 3D depictions
SMILES	CC[C@H](OC(C)=O)C(C[C@H](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 5

Name	Rofecoxib
2D and 3D depictions
SMILES	CS(=O)(=O)c3ccc(/C2=C(c1ccccc1)/C(=O)OC2)cc3
Model downloads SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10