UCSF

ZINC21948317

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 11th, 2008 13 Yes

Popular Name: 2-Piperazin-1-yl-pyridin-3-ylamine 2-Piperazin-1-yl-pyridin-3-ylamine

Find On: PubMed — Wikipedia — Google

CAS Number: 87394-62-5

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) -0.13 1.08 -43.37 4 4 1 59 179.247 1 ↓
Hi High (pH 8-9.5) -0.13 -0.33 -7.12 3 4 0 54 178.239 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-2-E Alpha-2a Adrenergic Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 440 0.68 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 440 0.68 Binding ≤ 1μM
ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 440 0.68 Binding ≤ 10μM

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