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Job #119 - 5 Drug Combinations

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	Paritaprevir
2D and 3D depictions
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

Ligand Models 3

Name	Glimepiride
2D and 3D depictions
SMILES	CC/C3=C(C)/CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@@H]1CC[C@@H](C)CC1)cc2)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 4

Name	Fedratinib
2D and 3D depictions
SMILES	Cc3cnc(Nc2ccc(OCCN1CCCC1)cc2)nc3Nc4cccc(S(=O)(=O)NC(C)(C)C)c4
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	Oseltamivir
2D and 3D depictions
SMILES	CCOC(=O)/C1=C/C(OC(CC)CC)C(NC(C)=O)C(N)C1
Model downloads SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10