Ligand |
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| Ligand Name: ZLAK-3001 | ||
| Canonical SMILES: n1cnc(N)c(c12)ncn2CCCNC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3 | ||
| Standard InChI: InChI=1S/C27H36N8O5/c1-4-19(22(36)26(38)29-11-8-12-35-16-32-21-23(28)30-15-31-24(21)35)33-25(37)20(13-17(2)3)34-27(39)40-14-18-9-6-5-7-10-18/h5-7,9-10,15-17,19-20H,4,8,11-14H2,1-3H3,(H,29,38)(H,33,37)(H,34,39)(H2,28,30,31)/t19-,20-/m0/s1 | ||
| HET Code: GRD | PubChem: 25053411 | |
| DrugBank: - | ChEMBL: CHEMBL521260 | |
| Molecular Formula: C27H36N8O5 | Mol. Weight: 552.2809 | logP: 1.7198 |
| HBD: 4 | HBA: 10 | |
| #Rotatable Bonds: 14 | TPSA: 183.22 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 115 | A | 19.35 | 14.1 | Ketone |  |
Binding Affinity |
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