Ligand |
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| Ligand Name: N-((R)-1-(4-bromophenyl)ethyl)urea-Asn-Val-Arg-alpha-ketothiazole | ||
| Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)[C@H]1NC=CS1 | ||
| Standard InChI: InChI=1S/C27H40BrN9O5S/c1-14(2)21(24(41)35-18(5-4-10-33-26(30)31)22(39)25-32-11-12-43-25)37-23(40)19(13-20(29)38)36-27(42)34-15(3)16-6-8-17(28)9-7-16/h6-9,11-12,14-15,18-19,21,25,32H,4-5,10,13H2,1-3H3,(H2,29,38)(H,35,41)(H,37,40)(H4,30,31,33)(H2,34,36,42)/t15-,18+,19+,21+,25+/m1/s1 | ||
| HET Code: BUK | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C27H40BrN9O5S | Mol. Weight: 681.2056 | logP: 0.64497 |
| HBD: 9 | HBA: 8 | |
| #Rotatable Bonds: 16 | TPSA: 233.42 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | A | 19.94 | - | Ketone |  |
Binding Affinity |
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