Ligand |
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| Ligand Name: 3-mercaptopicolinic acid | ||
| Canonical SMILES: OC(=O)c1ncccc1S | ||
| Standard InChI: InChI=1S/C6H5NO2S/c8-6(9)5-4(10)2-1-3-7-5/h1-3,10H,(H,8,9) | ||
| HET Code: 1WD | PubChem: 119070 | |
| DrugBank: - | ChEMBL: CHEMBL3247165 | |
| Molecular Formula: C6H5NO2S | Mol. Weight: 155.0041 | logP: 1.0685 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 1 | TPSA: 50.19 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 288 | A | 26.17 | 99.99 | Thiol |  |
Binding Affinity |
|
| Database Name | Value |
| BindingDB | Ki : 121000 nM , Ki : 37000 nM , Ki : 45000 nM , Ki : 180000 nM , Ki : 83000 nM |