Ligand |
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| Ligand Name: (2S)-N-{3-[(3-aminopropyl)disulfanyl]propyl}-2-{2-[(2R)-2-carbamimidamido-2-cyclohexylacetamido]acetamido}propanamide | ||
| Canonical SMILES: C[C@H](NC(=O)CNC(=O)[C@H](NC(N)=N)C1CCCCC1)C(=O)NCCCSSCCCN | ||
| Standard InChI: InChI=1S/C20H39N7O3S2/c1-14(18(29)24-10-6-12-32-31-11-5-9-21)26-16(28)13-25-19(30)17(27-20(22)23)15-7-3-2-4-8-15/h14-15,17H,2-13,21H2,1H3,(H,24,29)(H,25,30)(H,26,28)(H4,22,23,27)/t14-,17+/m0/s1 | ||
| HET Code: NMP | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C20H39N7O3S2 | Mol. Weight: 489.25558 | logP: 0.27577 |
| HBD: 7 | HBA: 7 | |
| #Rotatable Bonds: 15 | TPSA: 175.22 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 43 | A | 92.4 | 99.99 | Disulfide |  |
Binding Affinity |
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