Ligand |
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| Ligand Name: [({3-[(3S,16R,21aS)-1,4,5,14,17-pentaoxo-16-(2-phenylethyl)-icosahydro-1H-pyrrolo[1,2-d]1,4,7,11-tetraazacyclononadecan-3-yl]propyl}amino)(amino)methylidene]azanium | ||
| Canonical SMILES: NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCc2ccccc2)NC(=O)CCCCCCCNC(=O)C1=O | ||
| Standard InChI: InChI=1S/C30H45N7O5/c31-30(32)34-19-9-13-22-26(39)28(41)33-18-8-3-1-2-7-15-25(38)35-23(17-16-21-11-5-4-6-12-21)29(42)37-20-10-14-24(37)27(40)36-22/h4-6,11-12,22-24H,1-3,7-10,13-20H2,(H,33,41)(H,35,38)(H,36,40)(H4,31,32,34)/t22-,23+,24-/m0/s1 | ||
| HET Code: 1ZV | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C30H45N7O5 | Mol. Weight: 583.3482 | logP: 0.88257 |
| HBD: 6 | HBA: 6 | |
| #Rotatable Bonds: 7 | TPSA: 186.58 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | H | 24.49 | - | Ketone |  |
Binding Affinity |
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