UCSF

ZINC13828709

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 29 Yes

Popular Name: 3-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine 3-(2,5-dimethoxyphenyl)-6-(3,4-d…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.55 8.58 -22.08 0 8 0 80 412.471 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE10-1-E Phosphodiesterase 10A (cluster #1 Of 1), Eukaryotic Eukaryotes 823 0.29 Binding ≤ 10μM
PDE3A-1-E Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic Eukaryotes 1700 0.28 Binding ≤ 10μM
PDE3B-1-E Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 720 0.30 Binding ≤ 10μM
PDE4A-1-E Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.39 Binding ≤ 10μM
PDE4B-1-E Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic Eukaryotes 48 0.35 Binding ≤ 10μM
PDE4C-1-E Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic Eukaryotes 452 0.31 Binding ≤ 10μM
PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic Eukaryotes 49 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE10_HUMAN Q9Y233 Phosphodiesterase 10A, Human 823 0.29 Binding ≤ 1μM
PDE3B_HUMAN Q13370 Phosphodiesterase 3B, Human 720 0.30 Binding ≤ 1μM
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 6.7 0.39 Binding ≤ 1μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 37.2 0.36 Binding ≤ 1μM
PDE4C_HUMAN Q08493 Phosphodiesterase 4C, Human 452 0.31 Binding ≤ 1μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 49.2 0.35 Binding ≤ 1μM
PDE10_HUMAN Q9Y233 Phosphodiesterase 10A, Human 823 0.29 Binding ≤ 10μM
PDE3A_HUMAN Q14432 Phosphodiesterase 3A, Human 1700 0.28 Binding ≤ 10μM
PDE3B_HUMAN Q13370 Phosphodiesterase 3B, Human 720 0.30 Binding ≤ 10μM
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 6.7 0.39 Binding ≤ 10μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 37.2 0.36 Binding ≤ 10μM
PDE4C_HUMAN Q08493 Phosphodiesterase 4C, Human 452 0.31 Binding ≤ 10μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 49.2 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
cGMP effects
DARPP-32 events
G alpha (s) signalling events
PDE3B signalling

Analogs ( Draw Identity 99% 90% 80% 70% )