UCSF

ZINC09230249

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) 1.95 3.07 -12.5 1 5 0 64 268.219 4
Hi High (pH 8-9.5) 2.40 1.22 -48.8 0 5 -1 67 267.211 4

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 9.93e-02 g/l DrugBank-experimental
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 101260 NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 101260 NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE3A-1-E Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic Eukaryotes 110 0.51 Binding ≤ 10μM
PDE3B-1-E Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 110 0.51 Binding ≤ 10μM
PDE4A-1-E Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic Eukaryotes 210 0.49 Binding ≤ 10μM
PDE4B-1-E Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.45 Binding ≤ 10μM
PDE4C-1-E Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.45 Binding ≤ 10μM
PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE3A_HUMAN Q14432 Phosphodiesterase 3A, Human 110 0.51 Binding ≤ 1μM
PDE3B_HUMAN Q13370 Phosphodiesterase 3B, Human 110 0.51 Binding ≤ 1μM
PDE4A_RAT P54748 Phosphodiesterase 4A, Rat 210 0.49 Binding ≤ 1μM
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 800 0.45 Binding ≤ 1μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 800 0.45 Binding ≤ 1μM
PDE4B_RAT P14646 Phosphodiesterase 4B, Rat 210 0.49 Binding ≤ 1μM
PDE4C_HUMAN Q08493 Phosphodiesterase 4C, Human 800 0.45 Binding ≤ 1μM
PDE4C_RAT P14644 Phosphodiesterase 4C, Rat 210 0.49 Binding ≤ 1μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 390 0.47 Binding ≤ 1μM
PDE4D_RAT P14270 Phosphodiesterase 4D, Rat 210 0.49 Binding ≤ 1μM
PDE3A_HUMAN Q14432 Phosphodiesterase 3A, Human 110 0.51 Binding ≤ 10μM
PDE3B_HUMAN Q13370 Phosphodiesterase 3B, Human 110 0.51 Binding ≤ 10μM
PDE4A_RAT P54748 Phosphodiesterase 4A, Rat 210 0.49 Binding ≤ 10μM
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 800 0.45 Binding ≤ 10μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 800 0.45 Binding ≤ 10μM
PDE4B_RAT P14646 Phosphodiesterase 4B, Rat 210 0.49 Binding ≤ 10μM
PDE4C_HUMAN Q08493 Phosphodiesterase 4C, Human 800 0.45 Binding ≤ 10μM
PDE4C_RAT P14644 Phosphodiesterase 4C, Rat 210 0.49 Binding ≤ 10μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 390 0.47 Binding ≤ 10μM
PDE4D_RAT P14270 Phosphodiesterase 4D, Rat 210 0.49 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% )