Ligand |
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| Ligand Name: SigA peptide | ||
| Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(O)=O | ||
| Standard InChI: InChI=1S/C48H76N10O12/c1-6-29(4)40(56-46(67)37-17-12-23-57(37)30(5)60)47(68)58-24-13-18-38(58)45(66)55-36(27-31-14-8-7-9-15-31)44(65)54-35(26-28(2)3)43(64)52-33(21-25-59)42(63)51-32(19-20-39(50)61)41(62)53-34(48(69)70)16-10-11-22-49/h7-9,14-15,28-29,32-38,40,59H,6,10-13,16-27,49H2,1-5H3,(H2,50,61)(H,51,63)(H,52,64)(H,53,62)(H,54,65)(H,55,66)(H,56,67)(H,69,70)/t29-,32-,33-,34-,35-,36-,37-,38-,40-/m0/s1 | ||
| HET Code: HSE | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C48H76N10O12 | Mol. Weight: 984.5644 | logP: -0.9065 |
| HBD: 10 | HBA: 12 | |
| #Rotatable Bonds: 29 | TPSA: 341.86 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 30 | A | 11.18 | 7.6 | Alcohol |  |
Binding Affinity |
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