UCSF

ZINC08144603

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 1st, 2006 18 Yes

Popular Name: AY-28768 AY-28768

Find On: PubMed — Wikipedia — Google

CAS Numbers: 89232-84-8 , 94386-65-9

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) -0.41 3.6 -18.77 2 6 0 94 241.254 3 ↓
Hi High (pH 8-9.5) 0.05 1.58 -44.81 1 6 -1 98 240.246 3 ↓
Lo Low (pH 4.5-6) -0.41 4.07 -49.53 3 6 1 96 242.262 3 ↓

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 4000 0.42 Binding ≤ 10μM
PDE3A-1-E Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.42 Binding ≤ 10μM
PDE3B-1-E Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.42 Binding ≤ 10μM
PDE4A-3-E Phosphodiesterase 4A (cluster #3 Of 3), Eukaryotic Eukaryotes 4000 0.42 Binding ≤ 10μM
PDE4B-2-E Phosphodiesterase 4B (cluster #2 Of 2), Eukaryotic Eukaryotes 4000 0.42 Binding ≤ 10μM
PDE4C-2-E Phosphodiesterase 4C (cluster #2 Of 2), Eukaryotic Eukaryotes 4000 0.42 Binding ≤ 10μM
PDE4D-2-E Phosphodiesterase 4D (cluster #2 Of 2), Eukaryotic Eukaryotes 4000 0.42 Binding ≤ 10μM
Z50589-2-O Felis Catus (cluster #2 Of 2), Other Other 5900 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE3A_HUMAN Q14432 Phosphodiesterase 3A, Human 4000 0.42 Binding ≤ 10μM
PDE3B_HUMAN Q13370 Phosphodiesterase 3B, Human 4000 0.42 Binding ≤ 10μM
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 4000 0.42 Binding ≤ 10μM
O77823_PIG O77823 Phosphodiesterase 4A, Pig 4000 0.42 Binding ≤ 10μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 4000 0.42 Binding ≤ 10μM
PDE4C_HUMAN Q08493 Phosphodiesterase 4C, Human 4000 0.42 Binding ≤ 10μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 4000 0.42 Binding ≤ 10μM
Z50589 Z50589 Felis Catus 5000 0.41 Functional ≤ 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% )

No pre-computed analogs available. Try a structural similarity search.