UCSF

ZINC26968929

Substance Information

In ZINC since Heavy atoms Benign functionality
February 12th, 2009 18 No

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) 1.20 4.83 -13.07 1 6 0 65 252.318 5
Lo Low (pH 4.5-6) 1.20 5.87 -49.52 2 6 1 67 253.326 5
Lo Low (pH 4.5-6) 1.20 5.81 -49.7 2 6 1 67 253.326 5

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE4A-2-E Phosphodiesterase 4A (cluster #2 Of 3), Eukaryotic Eukaryotes 2200 0.44 Binding ≤ 10μM
PDE4B-1-E Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic Eukaryotes 2200 0.44 Binding ≤ 10μM
PDE4C-1-E Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic Eukaryotes 2200 0.44 Binding ≤ 10μM
PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic Eukaryotes 2200 0.44 Binding ≤ 10μM
Z50512-4-O Cavia Porcellus (cluster #4 Of 7), Other Other 450 0.49 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 2200 0.44 Binding ≤ 10μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 2200 0.44 Binding ≤ 10μM
PDE4C_HUMAN Q08493 Phosphodiesterase 4C, Human 2200 0.44 Binding ≤ 10μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 2200 0.44 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 450 0.49 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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