UCSF

ZINC36268618

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 25th, 2009 30 No

Popular Name: Trequinsin Trequinsin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 78416-81-6 , 78416-81-6; 79855-88-2

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) 1.12 11.65 -30.45 1 6 1 56 406.506 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 400 0.30 Binding ≤ 10μM
PDE4B-1-E Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.30 Binding ≤ 10μM
PDE4C-1-E Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.30 Binding ≤ 10μM
PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.30 Binding ≤ 10μM
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 5000 0.25 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3981 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 400 0.30 Binding ≤ 1μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 400 0.30 Binding ≤ 1μM
PDE4C_HUMAN Q08493 Phosphodiesterase 4C, Human 400 0.30 Binding ≤ 1μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 400 0.30 Binding ≤ 1μM
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 400 0.30 Binding ≤ 10μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 400 0.30 Binding ≤ 10μM
PDE4C_HUMAN Q08493 Phosphodiesterase 4C, Human 400 0.30 Binding ≤ 10μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 400 0.30 Binding ≤ 10μM
PDE5A_BOVIN Q28156 Phosphodiesterase 5A, Bovin 5000 0.25 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 2511.88643 0.26 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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

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