Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T77400 | Target Info | |||
| Target Name | Phosphodiesterase 2A (PDE2A) | ||||
| Synonyms | cGMP-dependent 3',5'-cyclic phosphodiesterase; PDE-II; Cyclic-GMP phosphodiesterase; Cyclic GMP-stimulated phosphodiesterase; Cyclic GMP stimulated phosphodiesterase; CGSPDE; CGS-PDE | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | PDE2A | ||||
| Biochemical Class | Phosphoric diester hydrolase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | CID 118479645 | Ligand Info | |||
| Canonical SMILES | CC1=NC2=NC=NN2C(=C1)C3CC(CN(C3)C(=O)C4=CC(=C(C=C4)F)Br)(F)F | ||||
| InChI | 1S/C18H15BrF3N5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(21,22)8-26(7-12)16(28)11-2-3-14(20)13(19)5-11/h2-5,9,12H,6-8H2,1H3/t12-/m0/s1 | ||||
| InChIKey | TTWAYHJJEHLVNR-LBPRGKRZSA-N | ||||
| PubChem Compound ID | 118479645 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5TZZ CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A IN COMPLEX WITH 1-[(3-bromo-4-fluorophenyl)carbonyl]-3,3-difluoro-5-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperidine | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [1] |
| PDB Sequence |
SAMDDEYTKL
585 LHDGIQPVAA595 IDSNFASFTY605 TPRSLPEDDT615 SMAILSMLQD625 MNFINNYKID 635 CPTLARFCLM645 VKKGYRDPPY655 HNWMHAFSVS665 HFCYLLYKNL675 ELTNYLEDIE 685 IFALFISCMC695 HDLDHRGTNN705 SFQVASKSVL715 AALYSSEGSV725 MERHHFAQAI 735 AILNTHGCNI745 FDHFSRKDYQ755 RMLDLMRDII765 LATDLAHHLR775 IFKDLQKMAE 785 VGYDRNNKQH795 HRLLLCLLMT805 SCDLSDQTKG815 WKTTRKIAEL825 IYKEFFSQGD 835 LEKAMGNRPM845 EMMDREKAYI855 PELQISFMEH865 IAMPIYKLLQ875 DLFPKAAELY 885 ERVASNREHW895 TKVSHKFTIR905 GLPSNNSLDF915 LD
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| PDB ID: 5TZC Crystal Structure of human PDE2a in complex with (5S)-1-[(3-bromo-4-fluorophenyl)carbonyl]-3,3-difluoro-5-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperidine | ||||||
| Method | X-ray diffraction | Resolution | 2.36 Å | Mutation | No | [1] |
| PDB Sequence |
SAMDDEYTKL
585 LHDGIQPVAA595 IDSNFASFTY605 TPRSLPEDDT615 SMAILSMLQD625 MNFINNYKID 635 CPTLARFCLM645 VKKGYRDPPY655 HNWMHAFSVS665 HFCYLLYKNL675 ELTNYLEDIE 685 IFALFISCMC695 HDLDHRGTNN705 SFQVASKSVL715 AALYSSEGSV725 MERHHFAQAI 735 AILNTHGCNI745 FDHFSRKDYQ755 RMLDLMRDII765 LATDLAHHLR775 IFKDLQKMAE 785 VGYDRNNKQH795 HRLLLCLLMT805 SCDLSDQTKG815 WKTTRKIAEL825 IYKEFFSQGD 835 LEKAMGNRPM845 EMMDREKAYI855 PELQISFMEH865 IAMPIYKLLQ875 DLFPKAAELY 885 ERVASNREHW895 TKVSHKFTIR905 GLPSNNSLDF915 LDE
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders. J Med Chem. 2017 Mar 9;60(5):2037-2051. | ||||
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