Structure of PDB 3r4o Chain A Binding Site BS01 |
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| Ligand ID | FU3 |
| InChI | InChI=1S/C21H22Cl2F3N5O2/c22-11-7-14(23)17(16(8-11)33-6-2-5-21(24,25)26)18-13-9-31(10-15(13)29-19(27)30-18)20(32)28-12-3-1-4-12/h7-8,12H,1-6,9-10H2,(H,28,32)(H2,27,29,30) |
| InChIKey | OQTGWGQVJCWDDT-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | FC(F)(F)CCCOc4cc(Cl)cc(Cl)c4c1nc(nc3c1CN(C(=O)NC2CCC2)C3)N | | CACTVS 3.370 | Nc1nc2CN(Cc2c(n1)c3c(Cl)cc(Cl)cc3OCCCC(F)(F)F)C(=O)NC4CCC4 | | OpenEye OEToolkits 1.7.0 | c1c(cc(c(c1OCCCC(F)(F)F)c2c3c(nc(n2)N)CN(C3)C(=O)NC4CCC4)Cl)Cl |
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| Formula | C21 H22 Cl2 F3 N5 O2 |
| Name | 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide |
| ChEMBL | CHEMBL1738803 |
| DrugBank | |
| ZINC | ZINC000043197651
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| PDB chain | 3r4o Chain A Residue 901
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| PDB | 3r4o 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 | 2.65 Å |
Binding residue
(original residue number in PDB) | D54 A55 I96 G97 M98 D102 N106 L107 F138 |
Binding residue
(residue number reindexed from 1) | D38 A39 I80 G81 M82 D86 N90 L91 F122 |
| Annotation score | 1  |
| Binding affinity | PDBbind-CN: -logKd/Ki=8.15,Ki=7nM
BindingDB: Ki=7nM |
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| Enzyme Commision number |
3.6.4.10: non-chaperonin molecular chaperone ATPase. |
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