Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T77613 | Target Info | |||
| Target Name | Phosphodiesterase 1B (PDE1B) | ||||
| Synonyms | PDES1B; PDE1B1; CamPDE 1B; Cam-PDE 1B; Calcium/calmodulindependent 3',5'cyclicnucleotide phosphodiesterase 1B; Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B; 63 kDa CamPDE; 63 kDa Cam-PDE | ||||
| Target Type | Patented-recorded Target | ||||
| Gene Name | PDE1B | ||||
| Biochemical Class | Phosphoric diester hydrolase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 7,8-Dimethoxy-N-[(2s)-1-(3-Methyl-1h-Pyrazol-5-Yl)propan-2-Yl]quinazolin-4-Amine | Ligand Info | |||
| Canonical SMILES | CC1=CC(=NN1)CC(C)NC2=NC=NC3=C2C=CC(=C3OC)OC | ||||
| InChI | 1S/C17H21N5O2/c1-10(7-12-8-11(2)21-22-12)20-17-13-5-6-14(23-3)16(24-4)15(13)18-9-19-17/h5-6,8-10H,7H2,1-4H3,(H,21,22)(H,18,19,20)/t10-/m0/s1 | ||||
| InChIKey | JTROLECZHRVLFM-JTQLQIEISA-N | ||||
| PubChem Compound ID | 75815419 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4NPW Crystal structure of human PDE1B bound to inhibitor 19A (7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine) | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [1] |
| PDB Sequence |
YSTAVLNCLK
159 NLDLWCFDVF169 SLNQAADDHA179 LRTIVFELLT189 RHNLISRFKI199 PTVFLMSFLD 209 ALETGYGKYK219 NPYHNQIHAA229 DVTQTVHCFL239 LRTGMVHCLS249 EIELLAIIFA 259 AAIHDYEHTG269 TTNSFHIQTK279 SECAIVYNDR289 SVLENHHISS299 VFRLMQDDEM 309 NIFINLTKDE319 FVELRALVIE329 MVLATDMSCH339 FQQVKTMKTA349 LQQLERIDKP 359 KALSLLLHAA369 DISHPTKQWL379 VHSRWTKALM389 EEFFRQGDKE399 AELGLPFSPL 409 CDRTSTLVAQ419 SQIGFIDFIV429 EPTFSVLTDV439 AEKSVQVVSF481 RSTWVKRIQE 491 NKQKWKERAA501 S
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| PDB ID: 5W6E PDE1b complexed with compound 3S | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [2] |
| PDB Sequence |
YSTAVLNCLK
159 NLDLWCFDVF169 SLNQAADDHA179 LRTIVFELLT189 RHNLISRFKI199 PTVFLMSFLD 209 ALETGYGKYK219 NPYHNQIHAA229 DVTQTVHCFL239 LRTGMVHCLS249 EIELLAIIFA 259 AAIHDYEHTG269 TTNSFHIQTK279 SECAIVYNDR289 SVLENHHISS299 VFRLMQDDEM 309 NIFINLTKDE319 FVELRALVIE329 MVLATDMSCH339 FQQVKTMKTA349 LQQLERIDKP 359 KALSLLLHAA369 DISHPTKQWL379 VHSRWTKALM389 EEFFRQGDKE399 AELGLPFSPL 409 CDRTSTLVAQ419 SQIGFIDFIV429 EPTFSVLTDV439 AEKSVQVVSF481 RSTWVKRIQE 491 NKQKWKERAA501 S
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Small-molecule phosphodiesterase probes: discovery of potent and selective CNS-penetrable quinazoline inhibitors of PDE1. doi:10.1039/C4MD00113C. | ||||
| REF 2 | Discovery of Potent and Selective Periphery-Restricted Quinazoline Inhibitors of the Cyclic Nucleotide Phosphodiesterase PDE1. J Med Chem. 2018 May 24;61(10):4635-4640. | ||||
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