Structure of PDB 5nvy Chain I Binding Site BS01 |
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| Ligand ID | 9B5 |
| InChI | InChI=1S/C21H26N4O4S/c1-12-19(30-11-23-12)16-6-4-15(5-7-16)9-22-20(28)18-8-17(27)10-25(18)21(29)13(2)24-14(3)26/h4-7,11,13,17-18,27H,8-10H2,1-3H3,(H,22,28)(H,24,26)/t13-,17+,18-/m0/s1 |
| InChIKey | JKHAXURJIZDRKK-VHSSKADRSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.6 | Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C)NC(=O)C)O | | CACTVS 3.385 | C[CH](NC(C)=O)C(=O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3scnc3C | | OpenEye OEToolkits 2.0.6 | Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C)NC(=O)C)O | | CACTVS 3.385 | C[C@H](NC(C)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3scnc3C |
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| Formula | C21 H26 N4 O4 S |
| Name | (2~{S},4~{R})-1-[(2~{S})-2-acetamidopropanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| ChEMBL | CHEMBL4227864 |
| DrugBank | |
| ZINC |
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| PDB chain | 5nvy Chain I Residue 301
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| PDB | 5nvy Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298). |
| Resolution | 2.9 Å |
Binding residue
(original residue number in PDB) | F76 P86 W88 Y98 P99 R107 I109 H110 S111 Y112 H115 W117 |
Binding residue
(residue number reindexed from 1) | F15 P25 W27 Y37 P38 R46 I48 H49 S50 Y51 H54 W56 |
| Annotation score | 1  |
| Binding affinity | BindingDB: IC50=21200nM |
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| Enzyme Commision number |
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