Structure of PDB 6h4w Chain A Binding Site BS03 |
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| Ligand ID | FQQ |
| InChI | InChI=1S/C24H25ClN6O/c1-24(18-3-2-4-19(25)13-18)7-11-30(12-8-24)10-6-17-14-29-31(15-17)22-21-20(5-9-26-22)23(32)28-16-27-21/h2-5,9,13-16H,6-8,10-12H2,1H3,(H,27,28,32) |
| InChIKey | BPCMQRINPLMHHT-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.6 | CC1(CCN(CC1)CCc2cnn(c2)c3c4c(ccn3)C(=O)NC=N4)c5cccc(c5)Cl | | CACTVS 3.385 | CC1(CCN(CCc2cnn(c2)c3nccc4C(=O)NC=Nc34)CC1)c5cccc(Cl)c5 |
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| Formula | C24 H25 Cl N6 O |
| Name | 8-[4-[2-[4-(3-chlorophenyl)-4-methyl-piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one |
| ChEMBL | CHEMBL4573390 |
| DrugBank | |
| ZINC |
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| PDB chain | 6h4w Chain A Residue 403
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| PDB | 6h4w C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays. |
| Resolution | 2.81 Å |
Binding residue
(original residue number in PDB) | Y132 D135 Y175 Y177 F185 H188 E190 K206 W208 H276 |
Binding residue
(residue number reindexed from 1) | Y124 D127 Y160 Y162 F170 H173 E175 K191 W193 H261 |
| Annotation score | 1  |
| Binding affinity | PDBbind-CN: -logKd/Ki=6.97,IC50=0.107uM
BindingDB: EC50=5900nM,IC50=107nM,Ki=5.0nM |
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