Ligand |
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| Ligand Name: 4-(4,5-dihydro-1,2-oxazol-3-yloxy)-N,N,N-trimethylbut-2-yn-1-aminium | ||
| HET ID: IXO | PubChem: 10104167 | |
| DrugBank: - | ChEMBL: CHEMBL3121473 | |
| Canonical SMILES: C[N+](CC#CCOC1=NOCC1)(C)C | ||
| Standard InChI: InChI=1S/C10H17N2O2/c1-12(2,3)7-4-5-8-13-10-6-9-14-11-10/h6-9H2,1-3H3/q+1 | ||
| Molecular Formula: C10H17N2O2+ | Mol. Weight: 197.25418 | Heavy Atoms: 14 |
| Charge: 1 | Is Chiral: False | logP: -0.118 |
| HBD: 0 | HBA: 3 | TPSA: 30.82 |
| #Bonds: 14 | #Rotatable Bonds: 3 | Shape Complexity: 0.875 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| BindingDB | Ki : 2.5 nM, Ki : 10 nM, Ki : 257 nM, Ki : 2.200000047683716 nM, Ki : 4.900000095367432 nM, Ki : 8.699999809265137 nM, EC50 : 0.17000000178813934 nM, EC50 : 0.07999999821186066 nM, EC50 : 0.2800000011920929 nM |