Ligand |
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| Ligand Name: MS4138 | ||
| Canonical SMILES: COc1cc2c(NCCCNC(=O)C=C)nc(nc2cc1OCCN)N1CCCC1 | ||
| Standard InChI: InChI=1S/C21H30N6O3/c1-3-19(28)23-8-6-9-24-20-15-13-17(29-2)18(30-12-7-22)14-16(15)25-21(26-20)27-10-4-5-11-27/h3,13-14H,1,4-12,22H2,2H3,(H,23,28)(H,24,25,26) | ||
| HET Code: E1J | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C21H30N6O3 | Mol. Weight: 414.23795 | logP: 1.6803 |
| HBD: 3 | HBA: 8 | |
| #Rotatable Bonds: 11 | TPSA: 114.63 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 311 | B | 53.91 | 12.36 | Vinyl Carbonyl |  |
Binding Affinity |
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