UCSF

ZINC15865867

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 1st, 2008 12 Yes

Popular Name: 1-Pyridin-3-yl-piperazine 1-Pyridin-3-yl-piperazine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1010133-97-7 , 470441-67-9 , 67980-77-2 , [1010133-97-7] , [67980-77-2]

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) 0.26 2.7 -45.41 2 3 1 33 164.232 1 ↓
Hi High (pH 8-9.5) 0.26 1.4 -4.89 1 3 0 28 163.224 1 ↓
Mid Mid (pH 6-8) 0.26 0.58 -43.48 1 3 0 31 163.224 1 ↓
Lo Low (pH 4.5-6) 0.27 1.83 -88.88 3 3 2 34 165.24 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 48-52° Oakwood Chemical
Purity 95% Fluorochem
Purity >98% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 90 0.82 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 90 0.82 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 90 0.82 Binding ≤ 10μM

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