UCSF

ZINC19015148

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 22nd, 2008 13 Yes

Popular Name: 1-(3-Chloropyridin-2-yl)piperazine 1-(3-Chloropyridin-2-yl)piperazine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1193389-39-7 , 87394-55-6

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) 1.07 3.47 -39.54 2 3 1 33 198.677 1 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-2-E Alpha-1a Adrenergic Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 1800 0.62 Binding ≤ 10μM
ADA2A-2-E Alpha-2a Adrenergic Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 8 0.87 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 7.9 0.87 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 1800 0.62 Binding ≤ 10μM
ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 7.9 0.87 Binding ≤ 10μM

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