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Job #75 - LTJv2

Created at: Last updated at: Current status:

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Overall Progress

100.000%

Ligand Models 1

Name	Etoricoxib
2D and 3D depictions
SMILES	Cc3ccc(c1ncc(Cl)cc1c2ccc(S(C)(=O)=O)cc2)cn3
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	Indomethacin
2D and 3D depictions
SMILES	COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c3ccc(Cl)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	Fenbufen
2D and 3D depictions
SMILES	O=C(O)CCC(=O)c2ccc(c1ccccc1)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 4

Name	Celecoxib
2D and 3D depictions
SMILES	Cc3ccc(c1cc(C(F)(F)F)nn1c2ccc(S(N)(=O)=O)cc2)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 5

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