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Job #342 - ICV832-ICV837

Created at: Last updated at: Current status:

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Overall Progress

99.415%

Ligand Models 1

Name	ICV842
2D and 3D depictions
SMILES	Cc3ccc(C(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12)cc3NC(=O)c8cccc(NC(=O)Nc7cccc(C(=O)Nc6cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc6C)c7)c8
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	ICV835
2D and 3D depictions
SMILES	C=Cc4cc(C(=O)Nc1ccc(C(=N)N)cc1)c(C3/C=C\C(C(=O)NCC2CC2)=N/C3C(=O)O)cc4OC
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	ICV837
2D and 3D depictions
SMILES	CC(C)N=c4cc2c(=NC1/C=C\C=C/C1N2c3ccc(Cl)cc3)cc4Nc5ccc(Cl)cc5
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	ICV833
2D and 3D depictions
SMILES	N#CC1/C=C\C=C/C1C4/C=C(C2/C=C(Cl)\C=C(OCCC(F)(F)F)/C2)\C(=O)N(C3/C=N\C=C/C3)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	ICV832
2D and 3D depictions
SMILES	N#CC1/C=C\C=C/C1C5/C=C(C3/C=C(Cl)\C=C(OCC2CC2)/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