Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T18904 | Target Info | |||
| Target Name | Lysine-specific demethylase 4A (KDM4A) | ||||
| Synonyms | KIAA0677; Jumonji domain-containing protein 2A; JmjC domain-containing histone demethylation protein 3A; JMJD2A; JMJD2; JHDM3A | ||||
| Target Type | Patented-recorded Target | ||||
| Gene Name | KDM4A | ||||
| Biochemical Class | Paired donor oxygen oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 8-[4-(1-methylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one | Ligand Info | |||
| Canonical SMILES | CN1CCC(CC1)C2=CN(N=C2)C3=NC=CC4=C3N=CNC4=O | ||||
| InChI | 1S/C16H18N6O/c1-21-6-3-11(4-7-21)12-8-20-22(9-12)15-14-13(2-5-17-15)16(23)19-10-18-14/h2,5,8-11H,3-4,6-7H2,1H3,(H,18,19,23) | ||||
| InChIKey | WDLBUONJQGHSKT-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 138393333 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6H4U Crystal structure of human KDM4A in complex with compound 34b | ||||||
| Method | X-ray diffraction | Resolution | 2.21 Å | Mutation | No | [1] |
| PDB Sequence |
LNPSARIMTF
17 YPTMEEFRNF27 SRYIAYIESQ37 GAHRAGLAKV47 VPPKEWKPRA57 SYDDIDDLVI 67 PAPIQQLVTG77 QSGLFTQYNI87 QKKAMTVREF97 RKIANSDKYC107 TPRYSEFEEL 117 ERKYWKNLTF127 NPPIYGADVN137 GTLYEKHVDE147 WNIGRLRTIL157 DLVEKESEGV 171 NTPYLYFGMW181 KTSFAWHTED191 MDLYSINYLH201 FGEPKSWYSV211 PPEHGKRLER 221 LAKGFFPGSA231 QSCEAFLRHK241 MTLISPLMLK251 KYGIPFDKVT261 QEAGEFMITF 271 PYGYHAGFNH281 GFNCAESTNF291 ATRRWIEYGK301 QAVLCSCRDM312 VKISMDVFVR 322 KFQPERYKLW332 KAGKDNTVID342 HTLPTPEAAE352 F
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| PDB ID: 6H4Q Crystal structure of human KDM4A in complex with compound 34a | ||||||
| Method | X-ray diffraction | Resolution | 2.31 Å | Mutation | No | [1] |
| PDB Sequence |
TLNPSARIMT
16 FYPTMEEFRN26 FSRYIAYIES36 QGAHRAGLAK46 VVPPKEWKPR56 ASYDDIDDLV 66 IPAPIQQLVT76 GQSGLFTQYN86 IQKKAMTVRE96 FRKIANSDKY106 CTPRYSEFEE 116 LERKYWKNLT126 FNPPIYGADV136 NGTLYEKHVD146 EWNIGRLRTI156 LDLVEKGVNT 173 PYLYFGMWKT183 SFAWHTEDMD193 LYSINYLHFG203 EPKSWYSVPP213 EHGKRLERLA 223 KGFFPGSAQS233 CEAFLRHKMT243 LISPLMLKKY253 GIPFDKVTQE263 AGEFMITFPY 273 GYHAGFNHGF283 NCAESTNFAT293 RRWIEYGKQA303 VLCSCRMVKI315 SMDVFVRKFQ 325 PERYKLWKAG335 KDNTVIDHTL345 PTPEAAEF
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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. Eur J Med Chem. 2019 Sep 1;177:316-337. | ||||
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