Job #221 - anti-pain drug v2

Created at: Last updated at: Current status:

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 Overall Progress
100.000%
 Ligand Models 1
Name Aspirin
2D and 3D depictions 2D Depiction of anti-pain drug v2 3D Depiction of anti-pain drug v2
SMILES CC(=O)Oc1ccccc1C(=O)O
Model downloads
SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
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MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10
 Ligand Models 2
Name Mesalazine
2D and 3D depictions 2D Depiction of anti-pain drug v2 3D Depiction of anti-pain drug v2
SMILES Nc1ccc(O)c(C(=O)O)c1
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 Sulfasalazine
2D and 3D depictions 2D Depiction of anti-pain drug v2 3D Depiction of anti-pain drug v2
SMILES O=C(O)c3cc(/N=N/c2ccc(S(=O)(=O)Nc1ccccn1)cc2)ccc3O
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 Methotrimeprazine
2D and 3D depictions 2D Depiction of anti-pain drug v2 3D Depiction of anti-pain drug v2
SMILES COc3ccc2sc1ccccc1n(C[C@H](C)CN(C)C)c2c3
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 Ketamine
2D and 3D depictions 2D Depiction of anti-pain drug v2 3D Depiction of anti-pain drug v2
SMILES CNC2(c1ccccc1Cl)CCCCC2=O
Model downloads
SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints
MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10