Ligand |
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| Ligand Name: AZ-006 | ||
| Canonical SMILES: C[C@@H](CN)Nc1cc(CS)cc2sc(cc12)C(N)=N | ||
| Standard InChI: InChI=1S/C13H18N4S2/c1-7(5-14)17-10-2-8(6-18)3-11-9(10)4-12(19-11)13(15)16/h2-4,7,17-18H,5-6,14H2,1H3,(H3,15,16)/t7-/m0/s1 | ||
| HET Code: JT2 | PubChem: 146170549 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C13H18N4S2 | Mol. Weight: 294.0973 | logP: 2.37427 |
| HBD: 5 | HBA: 5 | |
| #Rotatable Bonds: 5 | TPSA: 87.92 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 38 | A | 53.75 | 99.99 | Thiol |  |
Binding Affinity |
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