Ligand |
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| Ligand Name: FOR-LEU-ARG-SER-4AR | ||
| Canonical SMILES: CC(C)C[C@H](NC=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)COC(=O)c1c(C)cccc1C | ||
| Standard InChI: InChI=1S/C32H52N10O8/c1-18(2)14-23(39-17-44)28(47)41-22(11-7-13-38-32(35)36)27(46)42-24(15-43)29(48)40-21(10-6-12-37-31(33)34)25(45)16-50-30(49)26-19(3)8-5-9-20(26)4/h5,8-9,17-18,21-24,43H,6-7,10-16H2,1-4H3,(H,39,44)(H,40,48)(H,41,47)(H,42,46)(H4,33,34,37)(H4,35,36,38)/t21-,22-,23-,24-/m0/s1 | ||
| HET Code: 4AR | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C32H52N10O8 | Mol. Weight: 704.397 | logP: -1.83672 |
| HBD: 11 | HBA: 10 | |
| #Rotatable Bonds: 23 | TPSA: 303.8 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 464 | A | 16.16 | 11.71 | Acyloxymethyl Carbonyl |  |
Binding Affinity |
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