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Job #114 - Anti-Inflammatory v2

Created at: Last updated at: Current status:

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Overall Progress

100.000%

Ligand Models 1

Name	Bendazac
2D and 3D depictions
SMILES	O=C(O)COc2nn(Cc1ccccc1)c3ccccc23
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	Nepafenac
2D and 3D depictions
SMILES	NC(=O)Cc2cccc(C(=O)c1ccccc1)c2N
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	Cortisone acetate
2D and 3D depictions
SMILES	CC(=O)OCC(=O)[C@@]4(O)CC[C@H]3[C@@H]2CC/C1=C/C(=O)CCC1(C)[C@H]2C(=O)C[C@@]34C
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	Bromfenac
2D and 3D depictions
SMILES	Nc1c(CC(=O)O)cccc1C(=O)c2ccc(Br)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 5

Name	Flurbiprofen
2D and 3D depictions
SMILES	CC(C(=O)O)c2ccc(c1ccccc1)c(F)c2
Model downloads SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10