Job #183 - New v2

Created at: Last updated at: Current status:

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 Overall Progress
100.000%
 Ligand Models 1
Name Chlorpromazine
2D and 3D depictions 2D Depiction of New v2 3D Depiction of New v2
SMILES CN(C)CCCn3c1ccccc1sc2ccc(Cl)cc23
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 Amodiaquine
2D and 3D depictions 2D Depiction of New v2 3D Depiction of New v2
SMILES CCN(CC)Cc3cc(Nc1ccnc2cc(Cl)ccc12)ccc3O
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 Amodiaquine hydrochloride
2D and 3D depictions 2D Depiction of New v2 3D Depiction of New v2
SMILES Cl.Cl.CCN(CC)Cc3cc(Nc1ccnc2cc(Cl)ccc12)ccc3O
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 Mefloquine
2D and 3D depictions 2D Depiction of New v2 3D Depiction of New v2
SMILES OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C3CCCCN3
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 Imatinib
2D and 3D depictions 2D Depiction of New v2 3D Depiction of New v2
SMILES Cc3ccc(NC(=O)c2ccc(CN1CCN(C)CC1)cc2)cc3Nc5nccc(c4cccnc4)n5
Model downloads
SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints
MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10