Job #223 - non anti-pain drug nv1

Created at: Last updated at: Current status:

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 Overall Progress
100.000%
 Ligand Models 1
Name Saxagliptin
2D and 3D depictions 2D Depiction of non anti-pain drug nv1 3D Depiction of non anti-pain drug nv1
SMILES N#C[C@@H]2C[C@@H]1C[C@@H]1N2C(=O)[C@@H](N)C45CC3CC(CC(O)(C3)C4)C5
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 Linagliptin
2D and 3D depictions 2D Depiction of non anti-pain drug nv1 3D Depiction of non anti-pain drug nv1
SMILES CC#CCn2c(N1CCC[C@@H](N)C1)nc5c2c(=O)n(Cc4nc(C)c3ccccc3n4)c(=O)n5C
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 Chlorpropamide
2D and 3D depictions 2D Depiction of non anti-pain drug nv1 3D Depiction of non anti-pain drug nv1
SMILES CCCNC(=O)NS(=O)(=O)c1ccc(Cl)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 4
Name Gliclazide
2D and 3D depictions 2D Depiction of non anti-pain drug nv1 3D Depiction of non anti-pain drug nv1
SMILES Cc3ccc(S(=O)(=O)NC(=O)NN2CC1CCCC1C2)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 Miglitol
2D and 3D depictions 2D Depiction of non anti-pain drug nv1 3D Depiction of non anti-pain drug nv1
SMILES OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Model downloads
SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints
MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10