Job #106 - 3-DRUGS

Created at: Last updated at: Current status:

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 Overall Progress
100.000%
 Ligand Models 1
Name Saquinavir
2D and 3D depictions 2D Depiction of 3-DRUGS 3D Depiction of 3-DRUGS
SMILES CC(C)(C)NC(=O)[C@@H]2C[C@@H]1CCCC[C@@H]1CN2C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(N)=O)NC(=O)c5ccc4ccccc4n5
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 Bictegravir
2D and 3D depictions 2D Depiction of 3-DRUGS 3D Depiction of 3-DRUGS
SMILES O=C(NCc1c(F)cc(F)cc1F)c5cn4C[C@H]3O[C@@H]2CC[C@@H](C2)N3C(=O)c4c(O)c5=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 Paritaprevir
2D and 3D depictions 2D Depiction of 3-DRUGS 3D Depiction of 3-DRUGS
SMILES Cc8cnc(C(=O)N[C@H]7CCCCC/C=C\[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]6C[C@@H](Oc4nc3ccccc3c5ccccc45)CN6C7=O)cn8
Model downloads
SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints
MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10