Ligand |
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| Ligand Name: CYCLOTHEONAMIDE A | ||
| Canonical SMILES: NC(=N)NCCC[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CNC(=O)\C=C/[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C1=O)NC=O | ||
| Standard InChI: InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12-/t24-,26+,27+,28-,29-/m0/s1 | ||
| HET Code: CTA | PubChem: 46936939 | |
| DrugBank: DB04269 | ChEMBL: - | |
| Molecular Formula: C36H45N9O8 | Mol. Weight: 731.3391 | logP: -1.74423 |
| HBD: 9 | HBA: 9 | |
| #Rotatable Bonds: 10 | TPSA: 265.01 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | A | 18.73 | - | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 0.2 nM |