Ligand |
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| Ligand Name: (S)-2-(3-((R)-1-(4-BROMOPHENYL)ETHYL)UREIDO)-N-((S)-1-((S)-5-GUANIDINO-1-OXO-1-(THIAZOL-2-YL)PENTAN-2-YLAMINO)-3-METHYL-1-OXOBUTAN-2-YL)-5-UREIDOPENTANAMIDE | ||
| Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 | ||
| Standard InChI: InChI=1S/C29H43BrN10O5S/c1-16(2)22(25(43)38-20(6-4-12-35-27(31)32)23(41)26-34-14-15-46-26)40-24(42)21(7-5-13-36-28(33)44)39-29(45)37-17(3)18-8-10-19(30)11-9-18/h8-11,14-17,20-22H,4-7,12-13H2,1-3H3,(H,38,43)(H,40,42)(H4,31,32,35)(H3,33,36,44)(H2,37,39,45)/t17-,20+,21+,22+/m1/s1 | ||
| HET Code: 339 | PubChem: 16098914 | |
| DrugBank: - | ChEMBL: CHEMBL273653 | |
| Molecular Formula: C29H43BrN10O5S | Mol. Weight: 722.2322 | logP: 1.85467 |
| HBD: 9 | HBA: 8 | |
| #Rotatable Bonds: 18 | TPSA: 246.31 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | A | 19.62 | - | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 30 nM |
| BindingDB | IC50 : 30 nM |