Ligand |
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| Ligand Name: (2S)-N-[(2S,3S,6S,7Z,12E)-4,9-dioxo-6-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-2-phenyl-1,10-dioxa-5-azacyclopentadeca-7,12-dien-3-yl]-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)formamido]butanamide | ||
| Canonical SMILES: Cc1onc(c1)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]2[C@H](c3ccccc3)OCC/C=C/COC(=O)/C=C\[C@@H](NC2=O)C[C@@H]4CCNC4=O | ||
| Standard InChI: InChI=1S/C33H41N5O8/c1-20(2)27(36-31(41)25-18-21(3)46-38-25)32(42)37-28-29(22-10-6-4-7-11-22)45-17-9-5-8-16-44-26(39)13-12-24(35-33(28)43)19-23-14-15-34-30(23)40/h4-8,10-13,18,20,23-24,27-29H,9,14-17,19H2,1-3H3,(H,34,40)(H,35,43)(H,36,41)(H,37,42)/b8-5+,13-12-/t23-,24+,27-,28-,29-/m0/s1 | ||
| HET Code: EGF | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C33H41N5O8 | Mol. Weight: 635.29553 | logP: 2.05042 |
| HBD: 4 | HBA: 9 | |
| #Rotatable Bonds: 8 | TPSA: 177.96 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 147 | A | 17.89 | 15.1 | Vinyl Carbonyl |  |
Binding Affinity |
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