Ligand |
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| Ligand Name: N-[(2S)-2-({(2S)-2-[(N-acetyl-D-alpha-aspartyl)amino]-7-methoxy-7-oxohepta-5-en-oyl}amino)butanoyl]-L-norleucyl-L-leucyl-L-prolyl-L-tryptophyl-L-proline | ||
| Canonical SMILES: CCCC[C@H](NC(=O)[C@H](CC)NC(=O)[C@H](CC\C=C\C(=O)OC)NC(=O)[C@@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(O)=O | ||
| Standard InChI: InChI=1S/C51H73N9O14/c1-7-9-17-35(55-44(65)33(8-2)54-45(66)36(19-12-13-22-43(64)74-6)56-47(68)37(27-42(62)63)53-30(5)61)46(67)57-38(25-29(3)4)49(70)59-23-14-20-40(59)48(69)58-39(50(71)60-24-15-21-41(60)51(72)73)26-31-28-52-34-18-11-10-16-32(31)34/h10-11,13,16,18,22,28-29,33,35-41,52H,7-9,12,14-15,17,19-21,23-27H2,1-6H3,(H,53,61)(H,54,66)(H,55,65)(H,56,68)(H,57,67)(H,58,69)(H,62,63)(H,72,73)/b22-13+/t33-,35-,36-,37+,38-,39-,40-,41-/m0/s1 | ||
| HET Code: 1TX | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C51H73N9O14 | Mol. Weight: 1035.5277 | logP: 1.3361 |
| HBD: 9 | HBA: 12 | |
| #Rotatable Bonds: 28 | TPSA: 331.91 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 314 | A | 13.48 | 19.99 | Vinyl Carbonyl |  |
Binding Affinity |
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