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Job #100 - LTJv19

Created at: Last updated at: Current status:

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Overall Progress

100.000%

Ligand Models 1

Name	Canagliflozin
2D and 3D depictions
SMILES	Cc2ccc([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)cc2Cc4ccc(c3ccc(F)cc3)s4
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	Metformin
2D and 3D depictions
SMILES	CN(C)C(=N)NC(=N)N
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	Glimepiride
2D and 3D depictions
SMILES	CC/C3=C(C)/CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@@H]1CC[C@@H](C)CC1)cc2)C3=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 4

Name	Glipizide
2D and 3D depictions
SMILES	Cc3cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC1CCCCC1)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 5

Name	Sitagliptin
2D and 3D depictions
SMILES	N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc3cc(F)c(F)cc3F
Model downloads SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10