Job #81 - LTJv5

Created at: Last updated at: Current status:

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 Overall Progress
100.000%
 Ligand Models 1
Name Baricitinib
2D and 3D depictions 2D Depiction of LTJv5 3D Depiction of LTJv5
SMILES CCS(=O)(=O)N4CC(CC#N)(n3cc(c1ncnc2[nH]ccc12)cn3)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 2
Name Ruxolitinib
2D and 3D depictions 2D Depiction of LTJv5 3D Depiction of LTJv5
SMILES N#CC[C@H](C1CCCC1)n4cc(c2ncnc3[nH]ccc23)cn4
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 Diclofenac
2D and 3D depictions 2D Depiction of LTJv5 3D Depiction of LTJv5
SMILES O=C(O)Cc1ccccc1Nc2c(Cl)cccc2Cl
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 Fedratinib
2D and 3D depictions 2D Depiction of LTJv5 3D Depiction of LTJv5
SMILES Cc3cnc(Nc2ccc(OCCN1CCCC1)cc2)nc3Nc4cccc(S(=O)(=O)NC(C)(C)C)c4
Model downloads
SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints
MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10