Ligand |
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| Ligand Name: METHYL-3-(4'-N-OXOPYRIDYLPHENOYL)-3-METHYL-2-(M-AMIDINOBENZYL)-PROPIONATE | ||
| HET ID: FXV | PubChem: 6323322 | |
| DrugBank: - | ChEMBL: CHEMBL1232876 | |
| Canonical SMILES: COC(=O)[C@@H]([C@H](NC(=O)c1ccc(cc1)c1cc[n+](cc1)[O-])C)Cc1cccc(c1)C(=[NH2+])N | ||
| Standard InChI: InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/p+1/t16-,22-/m1/s1 | ||
| Molecular Formula: C25H27N4O4+ | Mol. Weight: 447.5063 | Heavy Atoms: 33 |
| Charge: 1 | Is Chiral: True | logP: 2.4879 |
| HBD: 3 | HBA: 6 | TPSA: 132.47 |
| #Bonds: 39 | #Rotatable Bonds: 10 | Shape Complexity: 0.2 |
| Stereocomplexity: 0.08 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 0.4000000059604645 nM |
| Binding MOAD | Ki : 0.4000000059604645 nM |