Ligand |
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| Ligand Name: Julolidine retinal analogue | ||
| Canonical SMILES: O=C/C=C(\C)/C=C/c(c1)cc(c2c13)CCCN2CCC3 | ||
| Standard InChI: InChI=1S/C18H21NO/c1-14(8-11-20)6-7-15-12-16-4-2-9-19-10-3-5-17(13-15)18(16)19/h6-8,11-13H,2-5,9-10H2,1H3/b7-6+,14-8+ | ||
| HET Code: JLO | PubChem: 137349599 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C18H21NO | Mol. Weight: 267.16232 | logP: 3.5438 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 3 | TPSA: 20.31 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 108 | A | 5.86 | 6.25 | Aldehyde |  |
Binding Affinity |
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