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Job #349 - DB01211-DB04825-DB09050-DB12839-DB15305

Created at: Last updated at: Current status:

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Overall Progress

100.000%

Ligand Models 1

Name	DB12839
2D and 3D depictions
SMILES	COCCOCCCCCC(=O)NCCCC[C@H](N)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

Ligand Models 2

Name	DB01211
2D and 3D depictions
SMILES	CC[C@H]3OC(=O)[C@@H](C)[C@H](O[C@H]1C[C@](C)(OC)[C@H](O)[C@@H](C)O1)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@H](C)C(=O)[C@@H](C)[C@@H](O)[C@]3(C)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	DB04825
2D and 3D depictions
SMILES	C[C@@H](Cc1ccccc1)NCCC(c2ccccc2)c3ccccc3
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	DB09050
2D and 3D depictions
SMILES	Cn1c(N)c(NC(=O)NCCN)c[n+]1C/C4=C(C(=O)[O-])/N3C(=O)[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2nsc(N)n2)[C@H]3SC4
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	DB15305
2D and 3D depictions
SMILES	Cc6cn5nc(c4cc(=O)n3cc(N2CCNC1(CC1)C2)ccc3n4)cc(C)c5n6
Model downloads SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10