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Ligand Download |
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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 | ||
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | Binding Affinity | Binding Database | Complex Card |
| Acetylcholine-binding protein | P58154 (ACHP_LYMST) | Lymnaea stagnalis | 1UW6 | Kd : 479.0 nM, Kd : 316.0 nM, Kd : 320.0 nM, Kd : 310.0 nM, Kd : 40.7 nM, Kd : 100.0 nM, Kd : 83.0 nM, Ki : 331.13 nM, Ki : 63.1 nM, Ki : 496.0 nM, Ki : 316.23 nM | BindingDB | SHOW |
| Acetylcholine-binding protein | P58154 (ACHP_LYMST) | Lymnaea stagnalis | 1UW6 | Kd : 45.2 nM | Binding MOAD | SHOW |
| Fab fragment heavy chain | None () | Homo sapiens | 2YK1 | Kd : 7.4 nM | PDBBind | SHOW |
| Fab fragment heavy chain | None () | Homo sapiens | 2YK1 | Kd : 7.4 nM | Binding MOAD | SHOW |
| Neuronal acetylcholine receptor subunit alpha4beta-2 | P17787 (ACHB2_HUMAN) | Homo sapiens | 5KXI | Ki : 10.0 nM, Ki : 1.1 nM, Ki : 8.0 nM, Ki : 1.3 nM, Ki : 14.0 nM, Ki : 15.0 nM, Ki : 12.0 nM, Ki : 1.8 nM, Ki : 13.0 nM, Ki : 1.0 nM, Ki : 1.5 nM, Ki : 10.0 nM, Ki : 43.0 nM, Ki : 35.0 nM, Ki : 1.01 nM, Ki : 1.26 nM, Ki : 47.0 nM, Ki : 11.1 nM, Ki : 4.9 nM, Ki : 4.0 nM, Ki : 7.0 nM, Ki : 6.0 nM, Ki : 1.6 nM, Ki : 4.6 nM, Ki : 12.59 nM, Ki : 46.0 nM, Ki : 40.0 nM, Ki : 5.5 nM, Ki : 23.0 nM, Ki : 26.25 nM, Ki : 10.0 nM, Ki : 6.8 nM, Ki : 22.0 nM, Ki : 12.0 nM, Ki : 1.0 nM, Ki : 2.3 nM, Ki : 1.5 nM, Ki : 150.0 nM, Ki : 2.0 nM, Ki : 29.0 nM, Ki : 9.1 nM, Ki : 0.94 nM, Ki : 3.0 nM, Ki : 4.0 nM, Ki : 72.0 nM, Ki : 74.0 nM, Ki : 129.0 nM, Ki : 47.0 nM, Ki : 8.3 nM, Ki : 2.8 nM, Ki : 1.0 nM, Ki : 0.84 nM, Ki : 2.3 nM, Ki : 1.2 nM, Ki : 2.0 nM, Ki : 9.8 nM, Ki : 0.6 nM, Ki : 0.84 nM, Ki : 1.5 nM, Ki : 2.0 nM, Ki : 1.9 nM, Ki : 0.04 nM, Ki : 0.94 nM, Ki : 1.4 nM, Ki : 4.0 nM, Ki : 1.05 nM, Ki : 1.1 nM, Ki : 9.46 nM, Ki : 4.9 nM, Ki : 2.1 nM, EC50 : 1.0 nM, EC50 : 10000.0 nM, EC50 : 3000.0 nM, EC50 : 5000.0 nM, EC50 : 4000.0 nM, EC50 : 6600.0 nM, EC50 : 590.0 nM, EC50 : 9400.0 nM, EC50 : 1000.0 nM, EC50 : 4000.0 nM, EC50 : 290.0 nM, EC50 : 295.0 nM, EC50 : 300.0 nM, EC50 : 4700.0 nM, EC50 : 7100.0 nM, EC50 : 2400.0 nM, EC50 : 720.0 nM, EC50 : 724.0 nM, EC50 : 2100.0 nM, EC50 : 6600.0 nM, EC50 : 7.3 nM, EC50 : 295.12 nM, IC50 : 426.58 nM, IC50 : 1.2 nM, IC50 : 3.8 nM, IC50 : 1.65 nM, IC50 : 3.8 nM, IC50 : 370.0 nM, IC50 : 427.0 nM, IC50 : 430.0 nM, Ki : 7.7 nM | BindingDB | SHOW |
| Soluble acetylcholine receptor | Q8WSF8 (Q8WSF8_APLCA) | Aplysia californica | 5O87 |
- |
- |
SHOW |
| Neuronal acetylcholine receptor subunit alpha-3 | P32297 (ACHA3_HUMAN) | Homo sapiens | 6PV7 |
- |
- |
SHOW |
| Neuronal acetylcholine receptor subunit alpha4beta-2 | P17787 (ACHB2_HUMAN) | Homo sapiens | 6CNJ |
- |
- |
SHOW |
| Neuronal acetylcholine receptor subunit alpha4beta-2 | P17787 (ACHB2_HUMAN) | Homo sapiens | 6CNK |
- |
- |
SHOW |
| Amine oxidase | F8G0P2 (F8G0P2_PSEP6) | Pseudomonas putida | 6C71 |
- |
- |
SHOW |