Ligand |
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| Ligand Name: 1,1-DIMETHYL-PROLINIUM | ||
| HET ID: PBE | PubChem: 448301 | |
| DrugBank: - | ChEMBL: CHEMBL1181353 | |
| Canonical SMILES: OC(=O)[C@@H]1CCC[N+]1(C)C | ||
| Standard InChI: InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/p+1/t6-/m0/s1 | ||
| Molecular Formula: C7H14NO2+ | Mol. Weight: 144.19156 | Heavy Atoms: 10 |
| Charge: 1 | Is Chiral: True | logP: 0.2686 |
| HBD: 1 | HBA: 2 | TPSA: 37.3 |
| #Bonds: 11 | #Rotatable Bonds: 1 | Shape Complexity: 0.85714287 |
| Stereocomplexity: 0.14285715 | Ligand Type: Small Molecule | |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Kd : 50 nM |
| Binding MOAD | Kd : 50 nM |