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Job #338 - ICV812-ICV816

Created at: Last updated at: Current status:

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Overall Progress

100.000%

Ligand Models 1

Name	ICV814
2D and 3D depictions
SMILES	N#CC1/C=C\C=C/C1C5/C=C(C3/C=C(Cl)\C=C(OCC2/C=C\C=C/C2)/C3)\C(=O)N(C4/C=N\C=C/C4)C5
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	ICV813
2D and 3D depictions
SMILES	COCCO/C4=C/C(Cl)=C\C(\C3=C\C(C1/C=C\C=C/C1C#N)CN(C2/C=N\C=C/C2)C3=O)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 3

Name	ICV816
2D and 3D depictions
SMILES	CO/C4=C/C(Cl)=C\C(\C3=C\C(c1c[nH]c(=O)[nH]c1=O)CN(C2/C=N\C=C/C2)C3=O)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 4

Name	ICV815
2D and 3D depictions
SMILES	N#CC1/C=C\C=C/C1C5/C=C(C3/C=C(Cl)\C=C(OCCC2/C=C\C=C/C2)/C3)\C(=O)N(C4/C=N\C=C/C4)C5
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	ICV812
2D and 3D depictions
SMILES	CCCO/C4=C/C(Cl)=C\C(\C3=C\C(C1/C=C\C=C/C1C#N)CN(C2/C=N\C=C/C2)C3=O)C4
Model downloads SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10