Job #82 - LTJv5

Created at: Last updated at: Current status:

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 Overall Progress
98.763%
 Ligand Models 1
Name Elbasvir
2D and 3D depictions 2D Depiction of LTJv5 3D Depiction of LTJv5
SMILES COC(=O)N[C@H](C(=O)N1CCC[C@H]1c9nc(c2ccc4c(c2)O[C@@H](c3ccccc3)n8c4cc7cc(c6c[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n6)ccc78)c[nH]9)C(C)C
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 Famciclovir
2D and 3D depictions 2D Depiction of LTJv5 3D Depiction of LTJv5
SMILES CC(=O)OCC(CCn2cnc1cnc(N)nc12)COC(C)=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 3
Name Ledipasvir
2D and 3D depictions 2D Depiction of LTJv5 3D Depiction of LTJv5
SMILES COC(=O)N[C@H](C(=O)N2CC1(CC1)C[C@H]2c%10nc(c9ccc8c7ccc(c6ccc5[nH]c([C@@H]4[C@H]3CC[C@H](C3)N4C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c6)cc7C(F)(F)c8c9)c[nH]%10)C(C)C
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 Ombitasvir
2D and 3D depictions 2D Depiction of LTJv5 3D Depiction of LTJv5
SMILES COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc6ccc([C@@H]4CC[C@@H](c3ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N4c5ccc(C(C)(C)C)cc5)cc6)C(C)C
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 Sofosbuvir
2D and 3D depictions 2D Depiction of LTJv5 3D Depiction of LTJv5
SMILES CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]2O[C@@H](n1ccc(=O)[nH]c1=O)[C@](C)(F)[C@@H]2O)Oc3ccccc3
Model downloads
SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints
MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10