Job #171 - SARS2v1

Created at: Last updated at: Current status:

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 Overall Progress
93.299%
 Ligand Models 1
Name Amodiaquine
2D and 3D depictions 2D Depiction of SARS2v1 3D Depiction of SARS2v1
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 2
Name Cyclosporine
2D and 3D depictions 2D Depiction of SARS2v1 3D Depiction of SARS2v1
SMILES C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
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 Loperamide
2D and 3D depictions 2D Depiction of SARS2v1 3D Depiction of SARS2v1
SMILES CN(C)C(=O)C(CCN2CCC(O)(c1ccc(Cl)cc1)CC2)(c3ccccc3)c4ccccc4
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 Tilorone
2D and 3D depictions 2D Depiction of SARS2v1 3D Depiction of SARS2v1
SMILES CCN(CC)CCOc1ccc3c(c1)c(=O)c2cc(OCCN(CC)CC)ccc23
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 Mefloquine
2D and 3D depictions 2D Depiction of SARS2v1 3D Depiction of SARS2v1
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