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Job #227 - 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	Hydrochlorothiazide
2D and 3D depictions
SMILES	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
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	Chlorpropamide
2D and 3D depictions
SMILES	CCCNC(=O)NS(=O)(=O)c1ccc(Cl)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	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	Hydralazine
2D and 3D depictions
SMILES	NNc1nncc2ccccc12
Model downloads SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10