UCSF

ZINC45336750

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 29th, 2010 34 Yes

Popular Name: 3-[4-(2-Hydroxyethyl)piperazin-1-yl]-7-(6-methoxypyridin-3-yl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2(1H)-one 3-[4-(2-Hydroxyethyl)piperazin-1…

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CAS Number: 954138-07-9

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) 1.72 2.59 -9.96 1 10 0 106 468.558 10 ↓
Mid Mid (pH 6-8) 1.72 4.89 -40.52 2 10 1 107 469.566 10 ↓

Vendor Notes

Note Type Comments Provided By
Indications anti-hypertensive KeyOrganics Bioactives
Indications PDE inhibitor KeyOrganics Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-3-E HERG (cluster #3 Of 5), Eukaryotic Eukaryotes 1790 0.24 Binding ≤ 10μM
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE5A_HUMAN O76074 Phosphodiesterase 5A, Human 0.2 0.40 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 1790 0.24 Binding ≤ 10μM
PDE5A_HUMAN O76074 Phosphodiesterase 5A, Human 0.2 0.40 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
cGMP effects
Voltage gated Potassium channels

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

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