Ligand |
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| Ligand Name: tert-butyl N-[(4S,7S,10S)-7-(cyclohexylmethyl)-10-formyl-5,8,13-trioxo-22-oxa-6,9,14,20,21-pentaazabicyclo[17.2.1]docosa-1(21),19-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)NCCCC1 | ||
| Standard InChI: InChI=1S/C29H46N6O7/c1-29(2,3)42-28(40)33-21-13-15-25-35-34-24(41-25)11-7-8-16-30-23(37)14-12-20(18-36)31-27(39)22(32-26(21)38)17-19-9-5-4-6-10-19/h18-22H,4-17H2,1-3H3,(H,30,37)(H,31,39)(H,32,38)(H,33,40)/t20-,21-,22-/m0/s1 | ||
| HET Code: V64 | PubChem: 127033375 | |
| DrugBank: - | ChEMBL: CHEMBL3785562 | |
| Molecular Formula: C29H46N6O7 | Mol. Weight: 590.3428 | logP: 2.2671 |
| 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 | 15.66 | 13.16 | Aldehyde |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 18500 nM |