UCSF

ZINC05119592

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 22nd, 2006 26 Yes

Popular Name: 3-(3,4-dimethoxyphenyl)-9-(2-fluorophenyl)-5-thia-1,2,7,8-tetrazabicyclo[4.3.0]nona-2,6,8-triene 3-(3,4-dimethoxyphenyl)-9-(2-flu…

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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) 3.62 9.85 -22.07 0 6 0 62 370.409 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE4A-1-E Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic Eukaryotes 95 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 95 0.38 Binding ≤ 1μM
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 95 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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