Ligand |
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| Ligand Name: Ac-RVRHA-CONH-(2,4-dimethyl)benzyl | ||
| Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)C(=O)NCc1cc(C)ccc1C | ||
| Standard InChI: InChI=1S/C38H60N14O7/c1-20(2)30(52-33(56)27(49-24(6)53)9-7-13-44-37(39)40)35(58)50-28(10-8-14-45-38(41)42)32(55)51-29(16-26-18-43-19-47-26)34(57)48-23(5)31(54)36(59)46-17-25-15-21(3)11-12-22(25)4/h11-12,15,18-20,23,27-30H,7-10,13-14,16-17H2,1-6H3,(H,43,47)(H,46,59)(H,48,57)(H,49,53)(H,50,58)(H,51,55)(H,52,56)(H4,39,40,44)(H4,41,42,45)/t23-,27-,28-,29-,30-/m0/s1 | ||
| HET Code: W6Q | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C38H60N14O7 | Mol. Weight: 824.4769 | logP: -1.89912 |
| HBD: 13 | HBA: 10 | |
| #Rotatable Bonds: 24 | TPSA: 344.15 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 201 | A | 16.47 | - | Ketone |  |
Binding Affinity |
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