Ligand |
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| Ligand Name: (phenylmethyl) (4~{S})-4-[[(2~{S})-4-methyl-2-[[(2~{S})-3-methyl-2-[[(2~{S})-2-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoate | ||
| Canonical SMILES: Cc1onc(c1)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)/C=C\C(=O)OCc3ccccc3 | ||
| Standard InChI: InChI=1S/C35H48N6O8/c1-20(2)16-27(39-35(47)30(21(3)4)40-31(43)23(6)37-34(46)28-17-22(5)49-41-28)33(45)38-26(18-25-14-15-36-32(25)44)12-13-29(42)48-19-24-10-8-7-9-11-24/h7-13,17,20-21,23,25-27,30H,14-16,18-19H2,1-6H3,(H,36,44)(H,37,46)(H,38,45)(H,39,47)(H,40,43)/b13-12-/t23-,25-,26+,27-,30-/m0/s1 | ||
| HET Code: PJE | PubChem: 146025593 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C35H48N6O8 | Mol. Weight: 680.35333 | logP: 2.08362 |
| HBD: 5 | HBA: 9 | |
| #Rotatable Bonds: 17 | TPSA: 197.83 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 144 | A | 43.33 | 12.58 | Vinyl Carbonyl |  |
Binding Affinity |
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