Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T17852 | Target Info | |||
| Target Name | Phosphodiesterase 9 (PDE9) | ||||
| Synonyms | High affinity cGMPspecific 3',5'cyclic phosphodiesterase 9A; High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | PDE9A | ||||
| Biochemical Class | Phosphoric diester hydrolase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 6-[[(1S)-1-(4-Chlorophenyl)ethyl]amino]-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one | Ligand Info | |||
| Canonical SMILES | CC(C1=CC=C(C=C1)Cl)NC2=NC3=C(C=NN3C4CCCC4)C(=O)N2 | ||||
| InChI | 1S/C18H20ClN5O/c1-11(12-6-8-13(19)9-7-12)21-18-22-16-15(17(25)23-18)10-20-24(16)14-4-2-3-5-14/h6-11,14H,2-5H2,1H3,(H2,21,22,23,25)/t11-/m0/s1 | ||||
| InChIKey | FIUCLBJMUGCQTF-NSHDSACASA-N | ||||
| PubChem Compound ID | 135567003 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4Y86 Crystal structure of PDE9 in complex with racemic inhibitor C33 | ||||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | No | [1] |
| PDB Sequence |
KYLLSPETIE
194 ALRKPTFDVW204 LWEPNEMLSC214 LEHMYHDLGL224 VRDFSINPVT234 LRRWLFCVHD 244 NYRNNPFHNF254 RHCFCVAQMM264 YSMVWLCSLQ274 EKFSQTDILI284 LMTAAICHDL 294 DHPGYNNTYQ304 INARTELAVR314 YNDISPLENH324 HCAVAFQILA334 EPECNIFSNI 344 PPDGFKQIRQ354 GMITLILATD364 MARHAEIMDS374 FKEKMENFDY384 SNEEHMTLLK 394 MILIKCCDIS404 NEVRPMEVAE414 PWVDCLLEEY424 FMQSDREKSE434 GLPVAPFMDR 444 DKVTKATAQI454 GFIKFVLIPM464 FETVTKLFPM474 VEEIMLQPLW484 ESRDRYEELK 494 RIDDAMKELQ504 KK
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| PDB ID: 4Y8C Crystal structure of phosphodiesterase 9 in complex with (S)-C33 | ||||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [1] |
| PDB Sequence |
KYLLSPETIE
194 ALRKPTFDVW204 LWEPNEMLSC214 LEHMYHDLGL224 VRDFSINPVT234 LRRWLFCVHD 244 NYRNNPFHNF254 RHCFCVAQMM264 YSMVWLCSLQ274 EKFSQTDILI284 LMTAAICHDL 294 DHPGYNNTYQ304 INARTELAVR314 YNDISPLENH324 HCAVAFQILA334 EPECNIFSNI 344 PPDGFKQIRQ354 GMITLILATD364 MARHAEIMDS374 FKEKMENFDY384 SNEEHMTLLK 394 MILIKCCDIS404 NEVRPMEVAE414 PWVDCLLEEY424 FMQSDREKSE434 GLPVAPFMDR 444 DKVTKATAQI454 GFIKFVLIPM464 FETVTKLFPM474 VEEIMLQPLW484 ESRDRYEELK 494 RIDDAMKELQ504 KK
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural Asymmetry of Phosphodiesterase-9A and a Unique Pocket for Selective Binding of a Potent Enantiomeric Inhibitor. Mol Pharmacol. 2015 Nov;88(5):836-45. | ||||
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