Ligand |
||
 | ||
| Ligand Name: morpholine-4-carboxylic acid [1-(2-benzylsulfanyl-1-formyl-ethylcarbamoyl)-2-phenyl-ethyl]-amide | ||
| Canonical SMILES: C1COCCN1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C=O)CSCc3ccccc3 | ||
| Standard InChI: InChI=1S/C24H29N3O4S/c28-16-21(18-32-17-20-9-5-2-6-10-20)25-23(29)22(15-19-7-3-1-4-8-19)26-24(30)27-11-13-31-14-12-27/h1-10,16,21-22H,11-15,17-18H2,(H,25,29)(H,26,30)/t21-,22+/m1/s1 | ||
| HET Code: C4P | PubChem: 5287870 | |
| DrugBank: DB03984 | ChEMBL: CHEMBL1231608 | |
| Molecular Formula: C24H29N3O4S | Mol. Weight: 455.18787 | logP: 2.2566 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 10 | TPSA: 87.74 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 25 | A | 16.32 | 12.81 | Aldehyde |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 50 nM |