UCSF

ZINC21981375

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 11th, 2008 35 Yes

Popular Name: Hydroxyhomosildenafil Hydroxyhomosildenafil

Find On: PubMed — Wikipedia — Google

CAS Numbers: 139755-85-4 , [139755-85-4]

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) 1.88 1.91 -17.31 2 11 0 134 504.613 9 ↓
Mid Mid (pH 6-8) 2.34 0.36 -56.53 1 11 -1 137 503.605 9 ↓
Mid Mid (pH 6-8) 1.88 1.66 -22.13 2 11 0 134 504.613 9 ↓
Lo Low (pH 4.5-6) 1.88 4.22 -53.34 3 11 1 135 505.621 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 460 0.25 Binding ≤ 10μM
PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 460 0.25 Binding ≤ 10μM
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 19 0.31 Binding ≤ 10μM
Q9EPR9-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 460 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9EPR9_RAT Q9EPR9 Phosphodiesterase 1A, Rat 460 0.25 Binding ≤ 1μM
PDE1B_RAT Q01066 Phosphodiesterase 1B, Rat 460 0.25 Binding ≤ 1μM
PDE1C_RAT Q63421 Phosphodiesterase 1C, Rat 460 0.25 Binding ≤ 1μM
PDE5A_HUMAN O76074 Phosphodiesterase 5A, Human 1.90546072 0.35 Binding ≤ 1μM
Q9EPR9_RAT Q9EPR9 Phosphodiesterase 1A, Rat 460 0.25 Binding ≤ 10μM
PDE1B_RAT Q01066 Phosphodiesterase 1B, Rat 460 0.25 Binding ≤ 10μM
PDE1C_RAT Q63421 Phosphodiesterase 1C, Rat 460 0.25 Binding ≤ 10μM
PDE5A_HUMAN O76074 Phosphodiesterase 5A, Human 1.90546072 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Cam-PDE 1 activation
cGMP effects
G alpha (s) signalling events

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

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