Job #92 - LTJv16

Created at: Last updated at: Current status:

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 Overall Progress
99.381%
 Ligand Models 1
Name Glecaprevir
2D and 3D depictions 2D Depiction of LTJv16 3D Depiction of LTJv16
SMILES CC(C)(C)[C@@H]7NC(=O)O[C@@H]1CCC[C@H]1OC/C=C/C(F)(F)c3nc2ccccc2nc3O[C@@H]6C[C@@H](C(=O)N[C@]5(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]5C(F)F)N(C6)C7=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 2
Name Pibrentasvir
2D and 3D depictions 2D Depiction of LTJv16 3D Depiction of LTJv16
SMILES COC(=O)N[C@H](C(=O)N1CCC[C@H]1c%10nc9cc([C@H]5CC[C@H](c4cc3nc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]c3cc4F)N5c8cc(F)c(N7CCC(c6ccc(F)cc6)CC7)c(F)c8)c(F)cc9[nH]%10)[C@@H](C)OC
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 Raltegravir
2D and 3D depictions 2D Depiction of LTJv16 3D Depiction of LTJv16
SMILES Cc3nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc1ccc(F)cc1)c(O)c(=O)n2C)o3
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 Doravirine
2D and 3D depictions 2D Depiction of LTJv16 3D Depiction of LTJv16
SMILES Cn3c(Cn2ccc(C(F)(F)F)c(Oc1cc(Cl)cc(C#N)c1)c2=O)n[nH]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 5
Name Fosamprenavir
2D and 3D depictions 2D Depiction of LTJv16 3D Depiction of LTJv16
SMILES CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)S(=O)(=O)c3ccc(N)cc3
Model downloads
SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints
MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10