Ligand |
||
 | ||
| Ligand Name: Antipain | ||
| Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C=O | ||
| Standard InChI: InChI=1S/C27H44N10O6/c1-16(2)21(23(40)34-18(15-38)10-6-12-32-25(28)29)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-21H,6-7,10-14H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H4,28,29,32)(H4,30,31,33)(H2,35,36,43)/t18-,19-,20-,21-/m0/s1 | ||
| HET Code: OAR | PubChem: 37817 | |
| DrugBank: DB15251 | ChEMBL: CHEMBL1230912 | |
| Molecular Formula: C27H44N10O6 | Mol. Weight: 604.34454 | logP: -1.29886 |
| HBD: 11 | HBA: 7 | |
| #Rotatable Bonds: 19 | TPSA: 277.5 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 146 | A | 12.91 | - | Aldehyde |  |
Binding Affinity |
||
- |