UCSF

ZINC40974954

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2010 22 Yes

Popular Name: (3aR,6aS)-5-methyl-2-[6-(p-tolyl)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (3aR,6aS)-5-methyl-2-[6-(p-tolyl…

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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) 3.46 10 -44.32 1 4 1 33 295.41 2 ↓
Lo Low (pH 4.5-6) 3.46 10.14 -88.5 2 4 2 35 296.418 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA7-5-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #5 Of 6), Eukaryotic Eukaryotes 12 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACHA7_RAT Q05941 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat 11.6 0.50 Binding ≤ 1μM
ACHA7_RAT Q05941 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat 11.6 0.50 Binding ≤ 10μM

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