Ligand |
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| Ligand Name: tert-butyl N-[(4S,7S,10S)-7-(cyclohexylmethyl)-10-formyl-5,8,13-trioxo-23-oxa-6,9,14,21,22-pentaazabicyclo[18.2.1]tricosa-1(22),20-dien-4-yl]carbamate | ||
| Canonical SMILES: CC(C)(C)OC(=O)N[C@@H](CCc(oc12)nn2)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@H](C=O)CCC(=O)NCCCCC1 | ||
| Standard InChI: InChI=1S/C30H48N6O7/c1-30(2,3)43-29(41)34-22-14-16-26-36-35-25(42-26)12-8-5-9-17-31-24(38)15-13-21(19-37)32-28(40)23(33-27(22)39)18-20-10-6-4-7-11-20/h19-23H,4-18H2,1-3H3,(H,31,38)(H,32,40)(H,33,39)(H,34,41)/t21-,22-,23-/m0/s1 | ||
| HET Code: V69 | PubChem: 127033376 | |
| DrugBank: - | ChEMBL: CHEMBL3786543 | |
| Molecular Formula: C30H48N6O7 | Mol. Weight: 604.35846 | logP: 2.6572 |
| HBD: 4 | HBA: 9 | |
| #Rotatable Bonds: 4 | TPSA: 181.62 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 139 | A | 22.36 | 13.25 | Aldehyde |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 3200 nM |