Ligand |
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| Ligand Name: N-benzoyl-L-norleucyl-6-ammonio-L-norleucyl-N~5~-[amino(iminio)methyl]-N-[(2S)-5-carbamimidamido-1-oxopentan-2-yl]-L-ornithinamide | ||
| Canonical SMILES: CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C=O | ||
| Standard InChI: InChI=1S/C31H53N11O5/c1-2-3-14-23(40-26(44)21-11-5-4-6-12-21)28(46)41-24(15-7-8-17-32)29(47)42-25(16-10-19-38-31(35)36)27(45)39-22(20-43)13-9-18-37-30(33)34/h4-6,11-12,20,22-25H,2-3,7-10,13-19,32H2,1H3,(H,39,45)(H,40,44)(H,41,46)(H,42,47)(H4,33,34,37)(H4,35,36,38)/t22-,23-,24-,25-/m0/s1 | ||
| HET Code: OAR | PubChem: 6857723 | |
| DrugBank: - | ChEMBL: CHEMBL256877 | |
| Molecular Formula: C31H53N11O5 | Mol. Weight: 659.4231 | logP: -0.71596 |
| HBD: 11 | HBA: 8 | |
| #Rotatable Bonds: 24 | TPSA: 283.29 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 135 | B | 12.81 | - | Aldehyde |  |
Binding Affinity |
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