UCSF

ZINC01550701

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 30 No

Popular Name: (3aR,10R)-2-butyl-10-(4-methoxyphenyl)-3a,4,9,10-tetrahydroimidazo[1,5-b]$b-carboline-1,3-quinone (3aR,10R)-2-butyl-10-(4-methoxyp…

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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) 4.51 10.55 -10.59 1 6 0 66 403.482 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.39 Binding ≤ 10μM
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.38 Binding ≤ 10μM
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.38 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 700 0.29 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 1000 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE5A_BOVIN Q28156 Phosphodiesterase 5A, Bovin 5 0.39 Binding ≤ 1μM
PDE5A_HUMAN O76074 Phosphodiesterase 5A, Human 7.94328235 0.38 Binding ≤ 1μM
PDE5A_BOVIN Q28156 Phosphodiesterase 5A, Bovin 5 0.39 Binding ≤ 10μM
PDE5A_HUMAN O76074 Phosphodiesterase 5A, Human 7.94328235 0.38 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 1000 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
cGMP effects

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