UCSF

ZINC00005903

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 24 Yes

Popular Name: DNC011971 DNC011971

Find On: PubMed — Wikipedia — Google

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) 3.96 10.03 -9.85 1 4 0 51 312.376 4 ↓
Lo Low (pH 4.5-6) 3.96 10.38 -26.17 2 4 1 52 313.384 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE4A-3-E Phosphodiesterase 4A (cluster #3 Of 3), Eukaryotic Eukaryotes 9000 0.29 Binding ≤ 10μM
PDE4B-2-E Phosphodiesterase 4B (cluster #2 Of 2), Eukaryotic Eukaryotes 9000 0.29 Binding ≤ 10μM
PDE4C-2-E Phosphodiesterase 4C (cluster #2 Of 2), Eukaryotic Eukaryotes 9000 0.29 Binding ≤ 10μM
PDE4D-2-E Phosphodiesterase 4D (cluster #2 Of 2), Eukaryotic Eukaryotes 9000 0.29 Binding ≤ 10μM
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 450 0.37 Binding ≤ 10μM
THAS-2-E Thromboxane-A Synthase (cluster #2 Of 3), Eukaryotic Eukaryotes 5800 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE5A_HUMAN O76074 Phosphodiesterase 5A, Human 450 0.37 Binding ≤ 1μM
PDE4A_RAT P54748 Phosphodiesterase 4A, Rat 9000 0.29 Binding ≤ 10μM
PDE4B_RAT P14646 Phosphodiesterase 4B, Rat 9000 0.29 Binding ≤ 10μM
PDE4C_RAT P14644 Phosphodiesterase 4C, Rat 9000 0.29 Binding ≤ 10μM
PDE4D_RAT P14270 Phosphodiesterase 4D, Rat 9000 0.29 Binding ≤ 10μM
PDE5A_HUMAN O76074 Phosphodiesterase 5A, Human 450 0.37 Binding ≤ 10μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 5800 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
cGMP effects
DARPP-32 events
Eicosanoids
G alpha (s) signalling events
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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

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