Ligand |
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| Ligand Name: [4-({[5-BENZYLOXY-1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE-2-CARBONYL]-AMINO}-METHYL)-PHENYL]-TRIMETHYL-AMMONIUM | ||
| HET ID: IMA | PubChem: 446978 | |
| DrugBank: DB02269 | ChEMBL: CHEMBL1190476 | |
| Canonical SMILES: O=C(c1cc2c(n1Cc1cccc(c1)C(=N)N)ccc(c2)OCc1ccccc1)NCc1ccc(cc1)[N+](C)(C)C | ||
| Standard InChI: InChI=1S/C34H35N5O2/c1-39(2,3)29-14-12-24(13-15-29)21-37-34(40)32-20-28-19-30(41-23-25-8-5-4-6-9-25)16-17-31(28)38(32)22-26-10-7-11-27(18-26)33(35)36/h4-20H,21-23H2,1-3H3,(H3-,35,36,37,40)/p+1 | ||
| Molecular Formula: C34H36N5O2+ | Mol. Weight: 546.68195 | Heavy Atoms: 41 |
| Charge: 1 | Is Chiral: False | logP: 6.8703 |
| HBD: 3 | HBA: 6 | TPSA: 93.13 |
| #Bonds: 45 | #Rotatable Bonds: 11 | Shape Complexity: 0.1764706 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 82 nM |
| BindingDB | Ki : 82 nM |
| Binding MOAD | Ki : 82 nM |