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Job #115 - Anti-Inflammatory v3

Created at: Last updated at: Current status:

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Overall Progress

100.000%

Ligand Models 1

Name	Hydrocortisone
2D and 3D depictions
SMILES	CC14CCC(=O)/C=C1/CC[C@H]3[C@@H]2CC[C@](O)(C(=O)CO)[C@@]2(C)C[C@H](O)[C@@H]34
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	Flurandrenolide
2D and 3D depictions
SMILES	CC5(C)O[C@@H]4C[C@H]3[C@@H]2C[C@H](F)/C1=C/C(=O)CC[C@]1(C)[C@H]2[C@@H](O)C[C@]3(C)[C@]4(C(=O)CO)O5
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	Fluticasone propionate
2D and 3D depictions
SMILES	CCC(=O)O[C@]4(C(=O)SCF)[C@H](C)C[C@H]3[C@@H]2C[C@H](F)/C1=C/C(=O)/C=C\C1(C)[C@@]2(F)[C@@H](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	Triamcinolone
2D and 3D depictions
SMILES	CC14/C=C\C(=O)\C=C1\CC[C@H]3[C@@H]2C[C@@H](O)[C@](O)(C(=O)CO)[C@@]2(C)C[C@H](O)[C@@]34F
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	Beclomethasone dipropionate
2D and 3D depictions
SMILES	CCC(=O)OCC(=O)[C@@]4(OC(=O)CC)[C@@H](C)C[C@H]3[C@@H]2CC/C1=C/C(=O)/C=C\C1(C)[C@@]2(Cl)[C@@H](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