Ligand |
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Ligand Name: K11777 | ||
Ligand Type: non-polymer | ||
Ligand ID: COVPDB672 | PubChem: - | |
Synonym(s): - | ||
DrugBank: - | ChEMBL: - | |
Canonical SMILES: c1ccccc1CC(=O)N[C@@H](CCc2ccccc2)/C=C/S(=O)(=O)c3ccccc3 | ||
Standard InChI: InChI=1S/C25H25NO3S/c27-25(20-22-12-6-2-7-13-22)26-23(17-16-21-10-4-1-5-11-21)18-19-30(28,29)24-14-8-3-9-15-24/h1-15,18-19,23H,16-17,20H2,(H,26,27)/b19-18+/t23-/m0/s1 | ||
Molecular Formula: C25H25NO3S | Mol. Weight: 419.15552 | logP: 4.3343 |
HBD: 1 | HBA: 3 | |
#Rotatable Bonds: 9 | TPSA: 63.24 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | HET Code | Binding Affinity | Binding Database | Complex Card |
Cruzipain | P25779 (CYSP_TRYCR) | Trypanosoma cruzi | 2OZ2 | D1R | Kd : 1930 nM | PDBBind | SHOW |
Cysteine protease | Q95PM0 (Q95PM0_TRYBR) | Trypanosoma brucei rhodesiense | 2P7U | D1R |
- |
- |
SHOW |