Structure of PDB 5ug8 Chain A Binding Site BS01 |
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| Ligand ID | 8BP |
| InChI | InChI=1S/C19H26FN9O/c1-5-15(30)24-14-9-28(8-13(14)20)19-25-17(23-12-6-22-27(4)7-12)16-18(26-19)29(10-21-16)11(2)3/h6-7,10-11,13-14H,5,8-9H2,1-4H3,(H,24,30)(H,23,25,26)/t13-,14-/m1/s1 |
| InChIKey | CGULPICMFDDQRH-ZIAGYGMSSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | C1C(NC(CC)=O)C(CN1c3nc(Nc2cn(C)nc2)c4c(n3)n(cn4)C(C)C)F | | OpenEye OEToolkits 2.0.6 | CCC(=O)NC1CN(CC1F)c2nc(c3c(n2)n(cn3)C(C)C)Nc4cnn(c4)C | | CACTVS 3.385 | CCC(=O)N[C@@H]1CN(C[C@H]1F)c2nc(Nc3cnn(C)c3)c4ncn(C(C)C)c4n2 | | OpenEye OEToolkits 2.0.6 | CCC(=O)N[C@@H]1CN(C[C@H]1F)c2nc(c3c(n2)n(cn3)C(C)C)Nc4cnn(c4)C | | CACTVS 3.385 | CCC(=O)N[CH]1CN(C[CH]1F)c2nc(Nc3cnn(C)c3)c4ncn(C(C)C)c4n2 |
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| Formula | C19 H26 F N9 O |
| Name | N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 5ug8 Chain A Residue 9001
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| PDB | 5ug8 Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR. |
| Resolution | 1.46 Å |
Binding residue
(original residue number in PDB) | L718 G719 A743 C775 M790 M793 P794 G796 C797 D800 L844 F856 |
Binding residue
(residue number reindexed from 1) | L17 G18 A42 C70 M85 M88 P89 G91 C92 D95 L139 F151 |
| Annotation score | 1  |
| Binding affinity | PDBbind-CN: -logKd/Ki=8.70,Ki=2nM |
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