Ligand |
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| Ligand Name: (S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE | ||
| HET ID: NCT | PubChem: 89594 | |
| DrugBank: DB00184 | ChEMBL: CHEMBL3 | |
| Canonical SMILES: CN1CCC[C@H]1c1cccnc1 | ||
| Standard InChI: InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 | ||
| Molecular Formula: C10H14N2 | Mol. Weight: 162.23157 | Heavy Atoms: 12 |
| Charge: 0 | Is Chiral: True | logP: 1.7862 |
| HBD: 0 | HBA: 2 | TPSA: 16.13 |
| #Bonds: 14 | #Rotatable Bonds: 1 | Shape Complexity: 0.5 |
| Stereocomplexity: 0.1 | Ligand Type: Small Molecule | |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Kd : 45.20000076293945 nM |
| BindingDB | Kd : 479 nM, Kd : 316 nM, Kd : 320 nM, Kd : 310 nM, Kd : 40.70000076293945 nM, Kd : 100 nM, Kd : 83 nM, Ki : 331.1300048828125 nM, Ki : 63.099998474121094 nM, Ki : 496 nM, Ki : 316.2300109863281 nM |
| Binding MOAD | Kd : 45.20000076293945 nM |