UCSF

ZINC14953365

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 20 Yes

Popular Name: Zaprinast Zaprinast

Find On: PubMed — Wikipedia — Google

CAS Number: 37762-06-4

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) 2.59 2.82 -126.49 0 7 -2 98 269.264 4 ↓
Mid Mid (pH 6-8) 2.59 2.52 -46.12 1 7 -1 100 270.272 4 ↓
Mid Mid (pH 6-8) 2.59 2.48 -50.96 1 7 -1 100 270.272 4 ↓
Mid Mid (pH 6-8) 2.59 2.83 -50.89 1 7 -1 100 270.272 4 ↓
Lo Low (pH 4.5-6) 2.13 4.28 -12.85 2 7 0 97 271.28 4 ↓
Lo Low (pH 4.5-6) 2.13 3.88 -23.36 2 7 0 97 271.28 4 ↓
Lo Low (pH 4.5-6) 2.13 4.21 -11.93 2 7 0 97 271.28 4 ↓

Vendor Notes

Note Type Comments Provided By
MP 235 - 237 °C Fluorochem
Purity >99% Fluorochem
therap cGMP phosphodiesterase inhibitor MicroSource World Drugs
Therapy Selective cGMP-phosphodiesterase type V inhibitor SMDC Iconix

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 400 0.45 Binding ≤ 10μM
CNRG-1-E Phosphodiesterase 6G (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.45 Binding ≤ 10μM
PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 9400 0.35 Binding ≤ 10μM
PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 9400 0.35 Binding ≤ 10μM
PDE4D-2-E Phosphodiesterase 4D (cluster #2 Of 2), Eukaryotic Eukaryotes 8760 0.35 Binding ≤ 10μM
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.44 Binding ≤ 10μM
PDE6A-1-E Rod CGMP-specific 3',5'-cyclic Phosphodiesterase Subunit Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.45 Binding ≤ 10μM
PDE6B-1-E Phosphodiesterase 6B (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.45 Binding ≤ 10μM
PDE6C-1-E Phosphodiesterase 6C (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.45 Binding ≤ 10μM
PDE6D-1-E Phosphodiesterase 6D (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.45 Binding ≤ 10μM
Q864F1-1-E Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 900 0.42 Binding ≤ 10μM
Q9EPR9-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 9400 0.35 Binding ≤ 10μM
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.35 Functional ≤ 10μM
Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 4750 0.37 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 9000 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q864F1_PIG Q864F1 Phosphodiesterase 5, Pig 1000 0.42 Binding ≤ 1μM
PDE5A_BOVIN Q28156 Phosphodiesterase 5A, Bovin 200 0.47 Binding ≤ 1μM
PDE5A_HUMAN O76074 Phosphodiesterase 5A, Human 130 0.48 Binding ≤ 1μM
PDE6A_HUMAN P16499 Phosphodiesterase 6A, Human 400 0.45 Binding ≤ 1μM
PDE6B_HUMAN P35913 Phosphodiesterase 6B, Human 400 0.45 Binding ≤ 1μM
PDE6C_HUMAN P51160 Phosphodiesterase 6C, Human 400 0.45 Binding ≤ 1μM
PDE6D_HUMAN O43924 Phosphodiesterase 6D, Human 400 0.45 Binding ≤ 1μM
CNRG_HUMAN P18545 Phosphodiesterase 6G, Human 400 0.45 Binding ≤ 1μM
CNCG_HUMAN Q13956 Phosphodiesterase 6H, Human 400 0.45 Binding ≤ 1μM
PDE1A_HUMAN P54750 Phosphodiesterase 1A, Human 1100 0.42 Binding ≤ 10μM
Q9EPR9_RAT Q9EPR9 Phosphodiesterase 1A, Rat 9400 0.35 Binding ≤ 10μM
PDE1A_BOVIN P14100 Phosphodiesterase 1A, Bovin 2600 0.39 Binding ≤ 10μM
PDE1B_BOVIN Q01061 Phosphodiesterase 1B, Bovin 2600 0.39 Binding ≤ 10μM
PDE1B_RAT Q01066 Phosphodiesterase 1B, Rat 9400 0.35 Binding ≤ 10μM
PDE1B_HUMAN Q01064 Phosphodiesterase 1B, Human 1100 0.42 Binding ≤ 10μM
PDE1C_RAT Q63421 Phosphodiesterase 1C, Rat 9400 0.35 Binding ≤ 10μM
PDE1C_HUMAN Q14123 Phosphodiesterase 1C, Human 1100 0.42 Binding ≤ 10μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 8760 0.35 Binding ≤ 10μM
Q864F1_PIG Q864F1 Phosphodiesterase 5, Pig 1000 0.42 Binding ≤ 10μM
PDE5A_BOVIN Q28156 Phosphodiesterase 5A, Bovin 200 0.47 Binding ≤ 10μM
PDE5A_HUMAN O76074 Phosphodiesterase 5A, Human 130 0.48 Binding ≤ 10μM
PDE6A_HUMAN P16499 Phosphodiesterase 6A, Human 400 0.45 Binding ≤ 10μM
PDE6B_HUMAN P35913 Phosphodiesterase 6B, Human 400 0.45 Binding ≤ 10μM
PDE6C_HUMAN P51160 Phosphodiesterase 6C, Human 400 0.45 Binding ≤ 10μM
PDE6D_HUMAN O43924 Phosphodiesterase 6D, Human 400 0.45 Binding ≤ 10μM
CNRG_HUMAN P18545 Phosphodiesterase 6G, Human 400 0.45 Binding ≤ 10μM
CNCG_HUMAN Q13956 Phosphodiesterase 6H, Human 400 0.45 Binding ≤ 10μM
Z50590 Z50590 Sus Scrofa 4750 0.37 Binding ≤ 10μM
PDE5A_RAT O54735 Phosphodiesterase 5A, Rat 9000 0.35 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 9000 0.35 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of the phototransduction cascade
Ca2+ pathway
Cam-PDE 1 activation
cGMP effects
DARPP-32 events
G alpha (s) signalling events
Inactivation, recovery and regulation of the phototransduction cascade

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

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