UCSF

ZINC13736957

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 25 Yes

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) 3.74 10.15 -10.95 1 4 0 48 339.435 5

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
O77823-1-E Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.39 Binding ≤ 10μM
PDE4A-1-E Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic Eukaryotes 65 0.40 Binding ≤ 10μM
PDE4B-1-E Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic Eukaryotes 65 0.40 Binding ≤ 10μM
PDE4C-1-E Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic Eukaryotes 65 0.40 Binding ≤ 10μM
PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic Eukaryotes 65 0.40 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 170 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 106 0.39 Binding ≤ 1μM
O77823_PIG O77823 Phosphodiesterase 4A, Pig 100 0.39 Binding ≤ 1μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 106 0.39 Binding ≤ 1μM
PDE4C_HUMAN Q08493 Phosphodiesterase 4C, Human 106 0.39 Binding ≤ 1μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 106 0.39 Binding ≤ 1μM
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 106 0.39 Binding ≤ 10μM
O77823_PIG O77823 Phosphodiesterase 4A, Pig 100 0.39 Binding ≤ 10μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 106 0.39 Binding ≤ 10μM
PDE4C_HUMAN Q08493 Phosphodiesterase 4C, Human 106 0.39 Binding ≤ 10μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 106 0.39 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 170 0.38 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% )