Ligand |
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| Ligand Name: [AMINO (4-{(3AS,4R,8AS,8BR)-1,3-DIOXO-2- [3-(TRIMETHYLAMMONIO) PROPYL]DECAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL}PHENYL) METHYLENE]AMMONIUM | ||
| HET ID: 784 | PubChem: 4369605 | |
| DrugBank: - | ChEMBL: CHEMBL1230553 | |
| Canonical SMILES: O=C1N(CCC[N+](C)(C)C)C(=O)[C@@H]2[C@H]1[C@H](c1ccc(cc1)C(=N)N)N1[C@H]2CCC1 | ||
| Standard InChI: InChI=1S/C22H32N5O2/c1-27(2,3)13-5-12-26-21(28)17-16-6-4-11-25(16)19(18(17)22(26)29)14-7-9-15(10-8-14)20(23)24/h7-10,16-19H,4-6,11-13H2,1-3H3,(H3,23,24)/q+1/t16-,17-,18-,19-/m0/s1 | ||
| Molecular Formula: C22H32N5O2+ | Mol. Weight: 398.5218 | Heavy Atoms: 29 |
| Charge: 1 | Is Chiral: True | logP: 1.8631 |
| HBD: 2 | HBA: 6 | TPSA: 90.49 |
| #Bonds: 36 | #Rotatable Bonds: 6 | Shape Complexity: 0.59090906 |
| Stereocomplexity: 0.22727273 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 280 nM |
| Binding MOAD | Ki : 280 nM |