Structure of PDB 3r4p Chain A Binding Site BS01 |
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| Ligand ID | FU7 |
| InChI | InChI=1S/C21H21Cl2F2N7O2/c1-21(24,25)11-27-20(33)31-9-13-15(10-31)29-19(26)30-18(13)17-14(23)7-12(22)8-16(17)34-6-5-32-4-2-3-28-32/h2-4,7-8H,5-6,9-11H2,1H3,(H,27,33)(H2,26,29,30) |
| InChIKey | RIVRSBWWXQQZLY-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.370 | CC(F)(F)CNC(=O)N1Cc2nc(N)nc(c2C1)c3c(Cl)cc(Cl)cc3OCCn4cccn4 | | ACDLabs 12.01 | FC(F)(C)CNC(=O)N4Cc1c(nc(nc1c3c(OCCn2nccc2)cc(Cl)cc3Cl)N)C4 | | OpenEye OEToolkits 1.7.0 | CC(CNC(=O)N1Cc2c(nc(nc2c3c(cc(cc3Cl)Cl)OCCn4cccn4)N)C1)(F)F |
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| Formula | C21 H21 Cl2 F2 N7 O2 |
| Name | 2-amino-4-{2,4-dichloro-6-[2-(1H-pyrazol-1-yl)ethoxy]phenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide |
| ChEMBL | CHEMBL1738805 |
| DrugBank | |
| ZINC | ZINC000066165974
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| PDB chain | 3r4p Chain A Residue 901
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| PDB | 3r4p 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 | 1.7 Å |
Binding residue
(original residue number in PDB) | N51 S52 A55 K58 I96 G97 M98 N106 L107 F138 |
Binding residue
(residue number reindexed from 1) | N43 S44 A47 K50 I88 G89 M90 N98 L99 F130 |
| Annotation score | 1  |
| Binding affinity | MOAD: Ki=0.011uM
PDBbind-CN: -logKd/Ki=7.96,Ki=11nM
BindingDB: Ki=11nM |
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| Enzyme Commision number |
3.6.4.10: non-chaperonin molecular chaperone ATPase. |
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