Ligand |
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| Ligand Name: 3,3-dimethyl-1-[4-({8-[(1R,2S,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-7-azabicyclo[4.1.0]heptan-7-yl]octyl}carbamoyl)butyl]-2-[5-(1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene)penta-1,3-dien-1-yl]-3H-indol-1-ium | ||
| Canonical SMILES: CN1\C(=C/C=C/C=C/C2=[N+](CCCCC(=O)NCCCCCCCC[N@@]3[C@H]4[C@@H]3[C@H](O)[C@H](O)[C@@H](O)[C@@H]4O)c3ccccc3C2(C)C)C(C)(C)c2ccccc12 | ||
| Standard InChI: InChI=1S/C45H62N4O5/c1-44(2)31-21-13-15-23-33(31)47(5)35(44)25-11-10-12-26-36-45(3,4)32-22-14-16-24-34(32)48(36)29-20-17-27-37(50)46-28-18-8-6-7-9-19-30-49-38-39(49)41(52)43(54)42(53)40(38)51/h10-16,21-26,38-43,51-54H,6-9,17-20,27-30H2,1-5H3/p+1/t38-,39+,40+,41-,42-,43-,49?/m0/s1 | ||
| HET Code: HLB | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C45H63N4O5+ | Mol. Weight: 739.4793 | logP: 5.6238 |
| HBD: 5 | HBA: 7 | |
| #Rotatable Bonds: 17 | TPSA: 119.28 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Aziridine Opening | ASP 307 | A | 14.5 | - | Aziridine |  |
Binding Affinity |
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