UCSF

ZINC00001217

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 13 Yes

Popular Name: (S)-(-)-1-Methyl-5-(3-pyridyl)-2-pyrrolidinone (S)-(-)-1-Methyl-5-(3-pyridyl)-2…

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CAS Numbers: 110952-70-0 , 486-56-6

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) 0.41 4.17 -10.68 0 3 0 33 176.219 1 ↓
Lo Low (pH 4.5-6) 0.41 4.68 -43.97 1 3 1 34 177.227 1 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 145-147?/3mm Alfa-Aesar
Boiling_Point 145-147°/3mm Alfa-Aesar
Melting_Point 34-39? Alfa-Aesar
Melting_Point 34-39° Alfa-Aesar

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-2-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 620 0.67 Binding ≤ 10μM
ACHA3-4-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic Eukaryotes 620 0.67 Binding ≤ 10μM
ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 620 0.67 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACH10_RAT Q9JLB5 Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat 620 0.67 Binding ≤ 1μM
ACHA3_RAT P04757 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat 620 0.67 Binding ≤ 1μM
ACHA4_RAT P09483 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat 620 0.67 Binding ≤ 1μM
ACH10_RAT Q9JLB5 Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat 620 0.67 Binding ≤ 10μM
ACHA3_RAT P04757 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat 620 0.67 Binding ≤ 10μM
ACHA4_RAT P09483 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat 620 0.67 Binding ≤ 10μM

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