UCSF

ZINC29222030

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 11th, 2009 41 No

Popular Name: 1,3-benzodioxol-5-yl-[(3R)-1-(2-pyrazin-2-ylethyl)pyrrolidin-3-yl]BLAHdione 1,3-benzodioxol-5-yl-[(3R)-1-(2-…

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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) 2.85 9.99 -57.3 2 10 1 105 551.627 5 ↓
Hi High (pH 8-9.5) 2.85 7.59 -15.56 1 10 0 104 550.619 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNCG-1-E Phosphodiesterase 6H (cluster #1 Of 1), Eukaryotic Eukaryotes 358 0.22 Binding ≤ 10μM
CNRG-1-E Phosphodiesterase 6G (cluster #1 Of 1), Eukaryotic Eukaryotes 358 0.22 Binding ≤ 10μM
PDE11-1-E Phosphodiesterase 11A (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.29 Binding ≤ 10μM
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.30 Binding ≤ 10μM
PDE6A-1-E Rod CGMP-specific 3',5'-cyclic Phosphodiesterase Subunit Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 358 0.22 Binding ≤ 10μM
PDE6B-1-E Phosphodiesterase 6B (cluster #1 Of 1), Eukaryotic Eukaryotes 358 0.22 Binding ≤ 10μM
PDE6C-1-E Phosphodiesterase 6C (cluster #1 Of 1), Eukaryotic Eukaryotes 358 0.22 Binding ≤ 10μM
PDE6D-1-E Phosphodiesterase 6D (cluster #1 Of 1), Eukaryotic Eukaryotes 358 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE11_HUMAN Q9HCR9 Phosphodiesterase 11A, Human 4.2 0.29 Binding ≤ 1μM
PDE5A_HUMAN O76074 Phosphodiesterase 5A, Human 2 0.30 Binding ≤ 1μM
PDE6A_HUMAN P16499 Phosphodiesterase 6A, Human 358 0.22 Binding ≤ 1μM
PDE6B_HUMAN P35913 Phosphodiesterase 6B, Human 358 0.22 Binding ≤ 1μM
PDE6C_HUMAN P51160 Phosphodiesterase 6C, Human 358 0.22 Binding ≤ 1μM
PDE6D_HUMAN O43924 Phosphodiesterase 6D, Human 358 0.22 Binding ≤ 1μM
CNRG_HUMAN P18545 Phosphodiesterase 6G, Human 358 0.22 Binding ≤ 1μM
CNCG_HUMAN Q13956 Phosphodiesterase 6H, Human 358 0.22 Binding ≤ 1μM
PDE11_HUMAN Q9HCR9 Phosphodiesterase 11A, Human 4.2 0.29 Binding ≤ 10μM
PDE5A_HUMAN O76074 Phosphodiesterase 5A, Human 2 0.30 Binding ≤ 10μM
PDE6A_HUMAN P16499 Phosphodiesterase 6A, Human 358 0.22 Binding ≤ 10μM
PDE6B_HUMAN P35913 Phosphodiesterase 6B, Human 358 0.22 Binding ≤ 10μM
PDE6C_HUMAN P51160 Phosphodiesterase 6C, Human 358 0.22 Binding ≤ 10μM
PDE6D_HUMAN O43924 Phosphodiesterase 6D, Human 358 0.22 Binding ≤ 10μM
CNRG_HUMAN P18545 Phosphodiesterase 6G, Human 358 0.22 Binding ≤ 10μM
CNCG_HUMAN Q13956 Phosphodiesterase 6H, Human 358 0.22 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of the phototransduction cascade
Ca2+ pathway
cGMP effects
G alpha (s) signalling events
Inactivation, recovery and regulation of the phototransduction cascade

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