Structure of PDB 6h4s Chain B Binding Site BS03 |
|
|
|
| Ligand ID | FQE |
| InChI | InChI=1S/C27H33N7O/c1-32(2)12-7-20-4-3-5-23(16-20)22-9-14-33(15-10-22)13-8-21-17-31-34(18-21)26-25-24(6-11-28-26)27(35)30-19-29-25/h3-6,11,16-19,22H,7-10,12-15H2,1-2H3,(H,29,30,35) |
| InChIKey | VQBICUVJQVNKBH-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.6 | CN(C)CCc1cccc(c1)C2CCN(CC2)CCc3cnn(c3)c4c5c(ccn4)C(=O)NC=N5 | | CACTVS 3.385 | CN(C)CCc1cccc(c1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45 |
|
| Formula | C27 H33 N7 O |
| Name | 8-[4-[2-[4-[3-[2-(dimethylamino)ethyl]phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one |
| ChEMBL | CHEMBL4438830 |
| DrugBank | |
| ZINC |
|
| PDB chain | 6h4s Chain B Residue 403
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
| Global view | Local view | Structure summary |
[Spin on]
[Spin off]
[Reset]
[High quality]
[Low quality]
[White background]
[Black background]
|
[Spin on]
[Spin off]
[Reset]
[High quality]
[Low quality]
[White background]
[Black background]
|
| PDB | 6h4s 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 | 2.45 Å |
Binding residue
(original residue number in PDB) | Y132 N137 Y175 Y177 F185 H188 E190 K206 W208 H276 |
Binding residue
(residue number reindexed from 1) | Y126 N131 Y162 Y164 F172 H175 E177 K193 W195 H263 |
| Annotation score | 1  |
| Binding affinity | MOAD: Ki=0.002uM
BindingDB: IC50=60nM,EC50=30300nM,Ki=2.0nM |
|
|
|
|
|
|
