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Job #155 - bictegravir/emtricitabine/tenofovir alafenamide

Created at: Last updated at: Current status:

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Overall Progress

100.000%

Ligand Models 1

Name	bictegravir
2D and 3D depictions
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 2

Name	emtricitabine
2D and 3D depictions
SMILES	Nc2nc(=O)n([C@@H]1CS[C@H](CO)O1)cc2F
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	tenofovir alafenamide
2D and 3D depictions
SMILES	CC(C)OC(=O)[C@H](C)NP(=O)(CO[C@H](C)Cn2cnc1c(N)ncnc12)Oc3ccccc3
Model downloads SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10