Ligand |
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| Ligand Name: (3S)-3-{4-[(2S)-3-methyl-2-{[(quinolin-6-yl)methyl]amino}butan-2-yl]-1H-1,2,3-triazol-1-yl}-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one | ||
| Canonical SMILES: Fc1c(F)cc(F)c(F)c1OCC(=O)[C@H](CCCC)n2cc(nn2)[C@](C)(C(C)C)NCc(c3)ccc(c34)nccc4 | ||
| Standard InChI: InChI=1S/C30H33F4N5O2/c1-5-6-9-24(25(40)17-41-29-27(33)21(31)14-22(32)28(29)34)39-16-26(37-38-39)30(4,18(2)3)36-15-19-10-11-23-20(13-19)8-7-12-35-23/h7-8,10-14,16,18,24,36H,5-6,9,15,17H2,1-4H3/t24-,30-/m0/s1 | ||
| HET Code: KB2 | PubChem: 42641592 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C30H33F4N5O2 | Mol. Weight: 571.257 | logP: 6.4231 |
| HBD: 1 | HBA: 7 | |
| #Rotatable Bonds: 13 | TPSA: 81.93 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 25 | A | 21.43 | 13.17 | Aryloxymethyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 460 nM |