UCSF

ZINC19014810

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 22nd, 2008 12 Yes

Popular Name: 1-(2-PYRIDYL)PIPERAZINE 1-(2-PYRIDYL)PIPERAZINE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 129394-11-2 , 34803-66-2 , 52266-53-2 , [129394-11-2] , [34803-66-2]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 0.44 2.78 -41.05 2 3 1 33 164.232 1 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 120 - 122 (p=2 torr) Acros Organics
Boiling_Point 120-122?/2mm Alfa-Aesar
Boiling_Point 120-122°/2mm Alfa-Aesar
BP 122 / 2 TCI
MP 52 - 55 Enamine Building Blocks
MP 52...55 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks
BP 92-94°/0.1mm Oakwood Chemical
BP 92-94°C/0.1mm Fluorochem
purity 95 Enamine Building Blocks
Purity 97% Fluorochem
Purity 98% Fluorochem
H phrase H302: Harmful if swallowed Acros Organics
melting_point Oil KeyOrganics
P phrase P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
S phrase S24/25: Avoid contact with skin and eyes.; S28B: After contact with skin, wash immediately with plenty of water and soap.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. Acros Organics
Hazard XN: Harmful Acros Organics

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 2400 0.66 Binding ≤ 10μM
ADA2A-2-E Alpha-2a Adrenergic Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 37 0.87 Binding ≤ 10μM
ADA2B-2-E Alpha-2b Adrenergic Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 37 0.87 Binding ≤ 10μM
PLD1-2-E Phospholipase D1 (cluster #2 Of 2), Eukaryotic Eukaryotes 3600 0.64 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 37 0.87 Binding ≤ 1μM
ADA2B_BOVIN O77700 Alpha-2b Adrenergic Receptor, Bovin 37 0.87 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 2400 0.66 Binding ≤ 10μM
ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 37 0.87 Binding ≤ 10μM
ADA2B_BOVIN O77700 Alpha-2b Adrenergic Receptor, Bovin 37 0.87 Binding ≤ 10μM
PLD1_HUMAN Q13393 Phospholipase D1, Human 3600 0.64 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenaline signalling through Alpha-2 adrenergic receptor
Adrenoceptors
G alpha (i) signalling events
G alpha (z) signalling events
Role of phospholipids in phagocytosis
Synthesis of PA
Synthesis of PG

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