Ligand |
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| Ligand Name: N-(trans-4-aminocyclohexyl)-3,5-bis(4-carbamimidoylphenoxy)benzamide | ||
| HET ID: NT4 | PubChem: 66818569 | |
| DrugBank: - | ChEMBL: CHEMBL3289023 | |
| Canonical SMILES: N[C@@H]1CC[C@H](CC1)NC(=O)c1cc(cc(c1)Oc1ccc(cc1)C(=N)N)Oc1ccc(cc1)C(=N)N | ||
| Standard InChI: InChI=1S/C27H30N6O3/c28-19-5-7-20(8-6-19)33-27(34)18-13-23(35-21-9-1-16(2-10-21)25(29)30)15-24(14-18)36-22-11-3-17(4-12-22)26(31)32/h1-4,9-15,19-20H,5-8,28H2,(H3,29,30)(H3,31,32)(H,33,34)/t19-,20- | ||
| Molecular Formula: C27H30N6O3 | Mol. Weight: 486.5655 | Heavy Atoms: 36 |
| Charge: 0 | Is Chiral: True | logP: 6.5303 |
| HBD: 6 | HBA: 9 | TPSA: 173.32 |
| #Bonds: 41 | #Rotatable Bonds: 9 | Shape Complexity: 0.22222222 |
| Stereocomplexity: 0.074074075 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| BindingDB | Ki : 10 nM |
| Binding MOAD | Ki : 10 nM |