Job #225 - Anti-pain drug nv1

Created at: Last updated at: Current status:

See Detailed Output Download CSV

 Overall Progress
93.873%
 Ligand Models 1
Name Icatibant
2D and 3D depictions 2D Depiction of Anti-pain drug nv1 3D Depiction of Anti-pain drug nv1
SMILES N=C(N)NCCC[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC(=O)N[C@@H](Cc3cccs3)C(=O)N[C@@H](CO)C(=O)N5Cc4ccccc4C[C@@H]5C(=O)N7[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@@H]6CCCC[C@@H]67
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 Nefazodone
2D and 3D depictions 2D Depiction of Anti-pain drug nv1 3D Depiction of Anti-pain drug nv1
SMILES CCc3nn(CCCN2CCN(c1cccc(Cl)c1)CC2)c(=O)n3CCOc4ccccc4
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 Balsalazide
2D and 3D depictions 2D Depiction of Anti-pain drug nv1 3D Depiction of Anti-pain drug nv1
SMILES O=C(O)CCNC(=O)c2ccc(/N=N/c1ccc(O)c(C(=O)O)c1)cc2
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 Alfentanil
2D and 3D depictions 2D Depiction of Anti-pain drug nv1 3D Depiction of Anti-pain drug nv1
SMILES CCC(=O)N(c1ccccc1)C3(COC)CCN(CCn2nnn(CC)c2=O)CC3
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 Carbamoylcholine
2D and 3D depictions 2D Depiction of Anti-pain drug nv1 3D Depiction of Anti-pain drug nv1
SMILES C[N+](C)(C)CCOC(N)=O
Model downloads
SMILES Protein Data Bank AutoDock PDBQT Sybyl Mol2 MDL MOL
Fingerprints
MACCS FP2 FP3 FP4 ECFP0 ECFP2 ECFP4 ECFP6 ECFP8 ECFP10