UCSF

ZINC19735907

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 8th, 2008 15 No

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

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CAS Numbers: , 1185306-94-8 , 87394-48-7 , N/A , [87394-48-7]

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) 0.35 4.42 -47.57 2 6 1 79 209.229 2 ↓
Hi High (pH 8-9.5) 0.35 3.02 -9.74 1 6 0 74 208.221 2 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
Warnings IRRITANT Matrix Scientific

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 3800 0.51 Binding ≤ 10μM
ADA2A-2-E Alpha-2a Adrenergic Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 26 0.71 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 26 0.71 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 3800 0.51 Binding ≤ 10μM
ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 26 0.71 Binding ≤ 10μM

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