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Job #344 - DB00176-DB00367-DB00562-DB00833-DB00955

Created at: Last updated at: Current status:

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Overall Progress

100.000%

Ligand Models 1

Name	DB00176
2D and 3D depictions
SMILES	COCCCC/C(=N/OCCN)c1ccc(C(F)(F)F)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 2

Name	DB00955
2D and 3D depictions
SMILES	CCN[C@H]2C[C@@H](N)[C@@H](O[C@H]1O/C(CN)=C\C[C@@H]1N)[C@@H](O)[C@H]2O[C@@H]3OC[C@@](C)(O)[C@@H](NC)[C@H]3O
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	DB00833
2D and 3D depictions
SMILES	N[C@@H](C(=O)N[C@@H]1C(=O)N2/C(C(=O)O)=C(Cl)\CS[C@H]12)c3ccccc3
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	DB00367
2D and 3D depictions
SMILES	C#C[C@@]4(O)CC[C@H]3[C@H]2CC/C1=C/C(=O)CC[C@@H]1[C@@H]2CC[C@@]34CC
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	DB00562
2D and 3D depictions
SMILES	NS(=O)(=O)c1cc3c(cc1Cl)/N=C(CSCc2ccccc2)\NS3(=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