Structure of PDB 3r4n Chain B Binding Site BS01 |
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| Ligand ID | FU5 |
| InChI | InChI=1S/C15H15ClF3N3O/c1-9-8-11(22-14(20)21-9)13-10(16)4-2-5-12(13)23-7-3-6-15(17,18)19/h2,4-5,8H,3,6-7H2,1H3,(H2,20,21,22) |
| InChIKey | SHQYMCWXQPPEMC-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.0 | Cc1cc(nc(n1)N)c2c(cccc2Cl)OCCCC(F)(F)F | | CACTVS 3.370 | Cc1cc(nc(N)n1)c2c(Cl)cccc2OCCCC(F)(F)F | | ACDLabs 12.01 | FC(F)(F)CCCOc1c(c(Cl)ccc1)c2nc(nc(c2)C)N |
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| Formula | C15 H15 Cl F3 N3 O |
| Name | 4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine |
| ChEMBL | CHEMBL1738804 |
| DrugBank | |
| ZINC | ZINC000066156457
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| PDB chain | 3r4n Chain B Residue 901
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| PDB | 3r4n Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. Identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide. |
| Resolution | 2.0 Å |
Binding residue
(original residue number in PDB) | S52 D54 A55 K58 G97 M98 L107 F138 T184 |
Binding residue
(residue number reindexed from 1) | S44 D46 A47 K50 G89 M90 L99 F130 T176 |
| Annotation score | 1  |
| Binding affinity | MOAD: Ki=0.13uM
BindingDB: Ki=130nM |
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| Enzyme Commision number |
3.6.4.10: non-chaperonin molecular chaperone ATPase. |
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