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Job #172 - SARS2v2

Created at: Last updated at: Current status:

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Overall Progress

100.000%

Ligand Models 1

Name	Digoxin
2D and 3D depictions
SMILES	C[C@H]8O[C@@H](O[C@@H]7[C@@H](C)O[C@@H](O[C@@H]6C(C)O[C@@H](O[C@H]5CC[C@@]1(C)[C@H](CC[C@@H]3[C@@H]1C[C@@H](O)[C@]4(C)[C@@H](/C2=C/C(=O)OC2)CC[C@]34O)C5)C[C@@H]6O)C[C@@H]7O)C[C@H](O)[C@@H]8O
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	Hexachlorophene
2D and 3D depictions
SMILES	Oc1c(Cl)cc(Cl)c(Cl)c1Cc2c(O)c(Cl)cc(Cl)c2Cl
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	Digitoxin
2D and 3D depictions
SMILES	C[C@H]8O[C@@H](O[C@@H]7[C@@H](C)O[C@@H](O[C@@H]6[C@@H](C)O[C@@H](O[C@H]5CC[C@@]1(C)[C@H](CC[C@@H]3[C@@H]1CC[C@]4(C)[C@@H](/C2=C/C(=O)OC2)CC[C@]34O)C5)C[C@@H]6O)C[C@@H]7O)C[C@H](O)[C@@H]8O
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	Proscillaridin
2D and 3D depictions
SMILES	C[C@@H]6O[C@@H](O[C@@H]5/C=C\4CC[C@@H]2[C@H](CC[C@]3(C)[C@@H](c1ccc(=O)oc1)CC[C@]23O)[C@@]4(C)CC5)[C@H](O)[C@H](O)[C@H]6O
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	Hydroxyprogesterone caproate
2D and 3D depictions
SMILES	CCCCCC(=O)O[C@]4(C(C)=O)CC[C@H]3[C@@H]2CC/C1=C/C(=O)CCC1(C)[C@H]2CC[C@@]34C
Model downloads SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10