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Job #350 - DB00279-DB00558-DB00800-DB00947-DB01061

Created at: Last updated at: Current status:

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Overall Progress

100.000%

Ligand Models 1

Name	DB00800
2D and 3D depictions
SMILES	Oc3ccc([C@H]2CNCCc1c(Cl)c(O)c(O)cc12)cc3
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	DB00558
2D and 3D depictions
SMILES	CC(=O)N[C@H]1[C@@H](/N=C(N)\N)\C=C(C(=O)O)/O[C@@H]1[C@H](O)[C@@H](O)CO
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	DB01061
2D and 3D depictions
SMILES	CC4(C)S[C@@H]3[C@@H](NC(=O)[C@H](NC(=O)N1CCNC1=O)c2ccccc2)C(=O)N3[C@@H]4C(=O)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	DB00947
2D and 3D depictions
SMILES	C[C@@]14CCC[C@@H]1[C@H]3[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc2cc(O)ccc2[C@H]3CC4
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	DB00279
2D and 3D depictions
SMILES	N[C@H](Cc2cc(I)c(Oc1ccc(O)c(I)c1)c(I)c2)C(=O)O
Model downloads SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10