UCSF

ZINC00391820

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 11 Yes

Popular Name: 3-(Pyrrolidin-2-yl)pyridine 3-(Pyrrolidin-2-yl)pyridine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 494-97-3 , 5746-86-1 , 67209-89-6 , 7076-23-5 , [57469-82-6]

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) 0.85 3.63 -38.4 2 2 1 29 149.217 1 ↓
Lo Low (pH 4.5-6) 0.85 4.1 -96.72 3 2 2 31 150.225 1 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 107-108?/2mm Alfa-Aesar
Boiling_Point 107-108°/2mm Alfa-Aesar
BP 116-120°/0.5mm Oakwood Chemical
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 98% APIChem
Warnings IRRITANT Matrix Scientific
Warnings IRRITANT, IRRITANT-HARMFUL, KEEP COLD Matrix Scientific
Warnings Irritant/Irritant-Harmful/Refrigerate Matrix Scientific
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 100188 NIH Clinical Collection via PubChem
melting_point Oil KeyOrganics
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 100188 NIH Clinical Collection via PubChem
Patent Database Links US2005261334; US2008287490 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-2-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 22 0.97 Binding ≤ 10μM
ACHA-4-E Acetylcholine Receptor Protein Alpha Chain (cluster #4 Of 4), Eukaryotic Eukaryotes 22 0.97 Binding ≤ 10μM
ACHA-4-E Acetylcholine Receptor Protein Alpha Chain (cluster #4 Of 4), Eukaryotic Eukaryotes 300 0.83 Binding ≤ 10μM
ACHA2-4-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #4 Of 6), Eukaryotic Eukaryotes 22 0.97 Binding ≤ 10μM
ACHA3-4-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic Eukaryotes 22 0.97 Binding ≤ 10μM
ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 3 1.08 Binding ≤ 10μM
ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 22 0.97 Binding ≤ 10μM
ACHA5-4-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 22 0.97 Binding ≤ 10μM
ACHA6-4-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #4 Of 4), Eukaryotic Eukaryotes 22 0.97 Binding ≤ 10μM
ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 22 0.97 Binding ≤ 10μM
ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 730 0.78 Binding ≤ 10μM
ACHA9-4-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 22 0.97 Binding ≤ 10μM
ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 22 0.97 Binding ≤ 10μM
ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 300 0.83 Binding ≤ 10μM
ACHB2-4-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 22 0.97 Binding ≤ 10μM
ACHB3-4-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #4 Of 4), Eukaryotic Eukaryotes 22 0.97 Binding ≤ 10μM
ACHB4-5-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #5 Of 7), Eukaryotic Eukaryotes 22 0.97 Binding ≤ 10μM
ACHD-1-E Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 80 0.90 Binding ≤ 10μM
ACHG-1-E Acetylcholine Receptor Protein Gamma Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 300 0.83 Binding ≤ 10μM
Q8BGP7-1-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3 1.08 Binding ≤ 10μM
Z104281-2-O Neuronal Acetylcholine Receptor; Alpha3/beta2 (cluster #2 Of 2), Other Other 47 0.93 Binding ≤ 10μM
Z104283-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 29 0.96 Binding ≤ 10μM
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 30 0.96 Binding ≤ 10μM
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 33 0.95 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACHA_RAT P25108 Acetylcholine Receptor Protein Alpha Chain, Rat 22 0.97 Binding ≤ 1μM
ACHA_TORCA P02710 Acetylcholine Receptor Protein Alpha Chain, Torca 100 0.89 Binding ≤ 1μM
ACHB_RAT P25109 Acetylcholine Receptor Protein Beta Chain, Rat 22 0.97 Binding ≤ 1μM
ACHB_TORCA P02712 Acetylcholine Receptor Protein Beta Chain, Torca 100 0.89 Binding ≤ 1μM
ACHD_TORCA P02718 Acetylcholine Receptor Protein Delta Chain, Torca 100 0.89 Binding ≤ 1μM
ACHG_TORCA P02714 Acetylcholine Receptor Protein Gamma Chain, Torca 100 0.89 Binding ≤ 1μM
ACH10_RAT Q9JLB5 Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat 22 0.97 Binding ≤ 1μM
ACHA2_RAT P12389 Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit, Rat 22 0.97 Binding ≤ 1μM
ACHA3_RAT P04757 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat 22 0.97 Binding ≤ 1μM
ACHA4_RAT P09483 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat 22 0.97 Binding ≤ 1μM
ACHA4_MOUSE O70174 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Mouse 14 1.00 Binding ≤ 1μM
ACHA5_RAT P20420 Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit, Rat 22 0.97 Binding ≤ 1μM
ACHA6_RAT P43143 Neuronal Acetylcholine Receptor Protein Alpha-6 Subunit, Rat 22 0.97 Binding ≤ 1μM
ACHA7_RAT Q05941 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat 22 0.97 Binding ≤ 1μM
ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 1.06 1.14 Binding ≤ 1μM
ACHA9_RAT P43144 Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit, Rat 22 0.97 Binding ≤ 1μM
ACHB2_RAT P12390 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Rat 22 0.97 Binding ≤ 1μM
Q8BGP7_MOUSE Q8BGP7 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Mouse 14 1.00 Binding ≤ 1μM
ACHB3_RAT P12391 Neuronal Acetylcholine Receptor Protein Beta-3 Subunit, Rat 22 0.97 Binding ≤ 1μM
ACHB4_RAT P12392 Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Rat 22 0.97 Binding ≤ 1μM
Z104281 Z104281 Neuronal Acetylcholine Receptor; Alpha3/beta2 47 0.93 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 30 0.96 Binding ≤ 1μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 29 0.96 Binding ≤ 1μM
ACHA_RAT P25108 Acetylcholine Receptor Protein Alpha Chain, Rat 22 0.97 Binding ≤ 10μM
ACHA_TORCA P02710 Acetylcholine Receptor Protein Alpha Chain, Torca 100 0.89 Binding ≤ 10μM
ACHB_RAT P25109 Acetylcholine Receptor Protein Beta Chain, Rat 22 0.97 Binding ≤ 10μM
ACHB_TORCA P02712 Acetylcholine Receptor Protein Beta Chain, Torca 100 0.89 Binding ≤ 10μM
ACHD_TORCA P02718 Acetylcholine Receptor Protein Delta Chain, Torca 100 0.89 Binding ≤ 10μM
ACHG_TORCA P02714 Acetylcholine Receptor Protein Gamma Chain, Torca 100 0.89 Binding ≤ 10μM
ACH10_RAT Q9JLB5 Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat 22 0.97 Binding ≤ 10μM
ACHA2_RAT P12389 Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit, Rat 22 0.97 Binding ≤ 10μM
ACHA3_RAT P04757 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat 22 0.97 Binding ≤ 10μM
ACHA4_RAT P09483 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat 22 0.97 Binding ≤ 10μM
ACHA4_MOUSE O70174 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Mouse 14 1.00 Binding ≤ 10μM
ACHA5_RAT P20420 Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit, Rat 22 0.97 Binding ≤ 10μM
ACHA6_RAT P43143 Neuronal Acetylcholine Receptor Protein Alpha-6 Subunit, Rat 22 0.97 Binding ≤ 10μM
ACHA7_RAT Q05941 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat 1190 0.75 Binding ≤ 10μM
ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 1.06 1.14 Binding ≤ 10μM
ACHA9_RAT P43144 Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit, Rat 22 0.97 Binding ≤ 10μM
ACHB2_RAT P12390 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Rat 22 0.97 Binding ≤ 10μM
Q8BGP7_MOUSE Q8BGP7 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Mouse 14 1.00 Binding ≤ 10μM
ACHB3_RAT P12391 Neuronal Acetylcholine Receptor Protein Beta-3 Subunit, Rat 22 0.97 Binding ≤ 10μM
ACHB4_RAT P12392 Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Rat 22 0.97 Binding ≤ 10μM
Z104281 Z104281 Neuronal Acetylcholine Receptor; Alpha3/beta2 47 0.93 Binding ≤ 10μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 30 0.96 Binding ≤ 10μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 29 0.96 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Highly calcium permeable nicotinic acetylcholine receptors
Highly calcium permeable postsynaptic nicotinic acetylcholine receptors
Highly sodium permeable acetylcholine nicotinic receptors

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