Ligand |
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| Ligand Name: 2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzenethiol | ||
| Canonical SMILES: Sc1ccccc1C1=NCCCN1 | ||
| Standard InChI: InChI=1S/C10H12N2S/c13-9-5-2-1-4-8(9)10-11-6-3-7-12-10/h1-2,4-5,13H,3,6-7H2,(H,11,12) | ||
| HET Code: F0Z | PubChem: 2776794 | |
| DrugBank: - | ChEMBL: CHEMBL3974304 | |
| Molecular Formula: C10H12N2S | Mol. Weight: 192.07211 | logP: 1.7152 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 1 | TPSA: 24.39 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 51 | A | 28.83 | 99.99 | Thiol |  |
Binding Affinity |
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