Structure of PDB 5eyd Chain A Binding Site BS01 |
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| Ligand ID | 5T1 |
| InChI | InChI=1S/C23H22FN7O3/c1-14(30-5-4-20-18(23(30)32)9-17(11-25-20)34-7-6-33-3)21-27-28-22-19(24)8-15(13-31(21)22)16-10-26-29(2)12-16/h4-5,8-14H,6-7H2,1-3H3/t14-/m1/s1 |
| InChIKey | DWHXUGDWKAIASB-CQSZACIVSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.4 | C[C@H](c1nnc2n1cc(cc2F)c3cnn(c3)C)N4C=Cc5c(cc(cn5)OCCOC)C4=O | | OpenEye OEToolkits 2.0.4 | CC(c1nnc2n1cc(cc2F)c3cnn(c3)C)N4C=Cc5c(cc(cn5)OCCOC)C4=O | | CACTVS 3.385 | COCCOc1cnc2C=CN([C@H](C)c3nnc4n3cc(cc4F)c5cnn(C)c5)C(=O)c2c1 | | CACTVS 3.385 | COCCOc1cnc2C=CN([CH](C)c3nnc4n3cc(cc4F)c5cnn(C)c5)C(=O)c2c1 |
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| Formula | C23 H22 F N7 O3 |
| Name | 6-[(1~{R})-1-[8-fluoranyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-(2-methoxyethoxy)-1,6-naphthyridin-5-one |
| ChEMBL | CHEMBL3785909 |
| DrugBank | DB15639 |
| ZINC | ZINC000144562400
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| PDB chain | 5eyd Chain A Residue 1401
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| PDB | 5eyd Discovery of (R)-6-(1-(8-Fluoro-6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl)-3-(2-methoxyethoxy)-1,6-naphthyridin-5(6H)-one (AMG 337), a Potent and Selective Inhibitor of MET with High Unbound Target Coverage and Robust In Vivo Antitumor Activity. |
| Resolution | 1.85 Å |
Binding residue
(original residue number in PDB) | I1084 V1092 A1108 Y1159 M1160 D1164 R1208 N1209 M1211 A1221 D1222 Y1230 |
Binding residue
(residue number reindexed from 1) | I33 V41 A51 Y100 M101 D105 R149 N150 M152 A162 D163 Y171 |
| Annotation score | 1  |
| Binding affinity | MOAD: ic50=1nM
PDBbind-CN: -logKd/Ki=9.00,IC50=1nM
BindingDB: IC50=1nM |
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