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Job #229 - Five Non-analgesic Drugs

Created at: Last updated at: Current status:

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Overall Progress

100.000%

Ligand Models 1

Name	Omeprazole
2D and 3D depictions
SMILES	COc3ccc2nc(S(=O)Cc1ncc(C)c(OC)c1C)[nH]c2c3
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	Metolazone
2D and 3D depictions
SMILES	Cc1ccccc1N3C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC3C
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	Metformin
2D and 3D depictions
SMILES	CN(C)C(=N)NC(=N)N
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	Oseltamivir
2D and 3D depictions
SMILES	CCOC(=O)/C1=C/[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)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 5

Name	Miglitol
2D and 3D depictions
SMILES	OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Model downloads SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10