Ligand |
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Ligand Name: WRR391 | ||
Ligand Type: non-polymer | ||
Ligand ID: COVPDB457 | PubChem: - | |
Synonym(s): - | ||
DrugBank: - | ChEMBL: - | |
Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCc3ccccc3)/C=C/S(=O)(=O)c4ccccn4 | ||
Standard InChI: InChI=1S/C34H40N4O7S/c1-2-45-33(41)27-17-21-38(22-18-27)34(42)37-30(24-26-12-15-29(39)16-13-26)32(40)36-28(14-11-25-8-4-3-5-9-25)19-23-46(43,44)31-10-6-7-20-35-31/h3-10,12-13,15-16,19-20,23,27-28,30,39H,2,11,14,17-18,21-22,24H2,1H3,(H,36,40)(H,37,42)/b23-19+/t28-,30-/m0/s1 | ||
Molecular Formula: C34H40N4O7S | Mol. Weight: 648.2618 | logP: 3.7882 |
HBD: 3 | HBA: 8 | |
#Rotatable Bonds: 13 | TPSA: 155.0 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | HET Code | Binding Affinity | Binding Database | Complex Card |
Cathepsin B1 isotype 1 | Q8MNY2 (Q8MNY2_SCHMA) | Schistosoma mansoni (Blood fluke) | 5OGQ | 9U8 |
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