Ligand |
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| Ligand Name: 3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM | ||
| HET ID: VIB | PubChem: 1130 | |
| DrugBank: DB00152 | ChEMBL: CHEMBL1547 | |
| Canonical SMILES: OCCc1sc[n+](c1C)Cc1cnc(nc1N)C | ||
| Standard InChI: InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 | ||
| Molecular Formula: C12H17N4OS+ | Mol. Weight: 265.35458 | Heavy Atoms: 18 |
| Charge: 1 | Is Chiral: False | logP: 1.1889 |
| HBD: 2 | HBA: 5 | TPSA: 104.15 |
| #Bonds: 19 | #Rotatable Bonds: 4 | Shape Complexity: 0.41666666 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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