UCSF

ZINC00155006

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 14 No

Popular Name: 1,1-DiMethyl-4-phenylpiperaziniuM Iodide 1,1-DiMethyl-4-phenylpiperaziniu…

Find On: PubMed — Wikipedia — Google

CAS Number: 54-77-3

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) -2.05 8.34 -33.84 0 2 1 3 191.298 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 232 TCI
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sigma Chemical Company; NCC_SUPPLIER_STRUCTURE_ID : D5891; 1 iodide ion NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sigma Chemical Company; SUPPLIER_STRUCTURE_ID: D5891; SALT: 1 iodide ion NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-4-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 250 0.66 Binding ≤ 10μM
ACHA-3-E Acetylcholine Receptor Protein Alpha Chain (cluster #3 Of 4), Eukaryotic Eukaryotes 250 0.66 Binding ≤ 10μM
ACHA2-6-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #6 Of 6), Eukaryotic Eukaryotes 250 0.66 Binding ≤ 10μM
ACHA3-3-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 250 0.66 Binding ≤ 10μM
ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 250 0.66 Binding ≤ 10μM
ACHA5-3-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 250 0.66 Binding ≤ 10μM
ACHA6-3-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #3 Of 4), Eukaryotic Eukaryotes 250 0.66 Binding ≤ 10μM
ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 250 0.66 Binding ≤ 10μM
ACHA9-3-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 250 0.66 Binding ≤ 10μM
ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 250 0.66 Binding ≤ 10μM
ACHB2-6-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #6 Of 7), Eukaryotic Eukaryotes 250 0.66 Binding ≤ 10μM
ACHB3-3-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #3 Of 4), Eukaryotic Eukaryotes 250 0.66 Binding ≤ 10μM
ACHB4-6-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #6 Of 7), Eukaryotic Eukaryotes 250 0.66 Binding ≤ 10μM
ACHD-1-E Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 120 0.69 Binding ≤ 10μM
Z104281-2-O Neuronal Acetylcholine Receptor; Alpha3/beta2 (cluster #2 Of 2), Other Other 42 0.74 Binding ≤ 10μM
Z104283-2-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 4), Other Other 2500 0.56 Binding ≤ 10μM
Z104286-2-O Neuronal Acetylcholine Receptor; Alpha2/beta2 (cluster #2 Of 2), Other Other 28 0.76 Binding ≤ 10μM
Z104287-3-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #3 Of 3), Other Other 800 0.61 Binding ≤ 10μM
Z104289-2-O Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #2 Of 2), Other Other 1700 0.58 Binding ≤ 10μM
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 90 0.70 Binding ≤ 10μM
Z50597-3-O Rattus Norvegicus (cluster #3 Of 12), Other Other 4300 0.54 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACHA_RAT P25108 Acetylcholine Receptor Protein Alpha Chain, Rat 250 0.66 Binding ≤ 1μM
ACHB_RAT P25109 Acetylcholine Receptor Protein Beta Chain, Rat 250 0.66 Binding ≤ 1μM
ACHD_TORCA P02718 Acetylcholine Receptor Protein Delta Chain, Torca 120 0.69 Binding ≤ 1μM
ACH10_RAT Q9JLB5 Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat 250 0.66 Binding ≤ 1μM
ACHA2_RAT P12389 Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit, Rat 250 0.66 Binding ≤ 1μM
ACHA3_RAT P04757 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat 250 0.66 Binding ≤ 1μM
ACHA4_RAT P09483 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat 250 0.66 Binding ≤ 1μM
ACHA5_RAT P20420 Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit, Rat 250 0.66 Binding ≤ 1μM
ACHA6_RAT P43143 Neuronal Acetylcholine Receptor Protein Alpha-6 Subunit, Rat 250 0.66 Binding ≤ 1μM
ACHA7_RAT Q05941 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat 250 0.66 Binding ≤ 1μM
ACHA9_RAT P43144 Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit, Rat 250 0.66 Binding ≤ 1μM
ACHB2_RAT P12390 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Rat 250 0.66 Binding ≤ 1μM
ACHB3_RAT P12391 Neuronal Acetylcholine Receptor Protein Beta-3 Subunit, Rat 250 0.66 Binding ≤ 1μM
ACHB4_RAT P12392 Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Rat 250 0.66 Binding ≤ 1μM
Z104286 Z104286 Neuronal Acetylcholine Receptor; Alpha2/beta2 28 0.76 Binding ≤ 1μM
Z104281 Z104281 Neuronal Acetylcholine Receptor; Alpha3/beta2 42 0.74 Binding ≤ 1μM
Z104287 Z104287 Neuronal Acetylcholine Receptor; Alpha3/beta4 800 0.61 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 250 0.66 Binding ≤ 1μM
ACHA_RAT P25108 Acetylcholine Receptor Protein Alpha Chain, Rat 250 0.66 Binding ≤ 10μM
ACHB_RAT P25109 Acetylcholine Receptor Protein Beta Chain, Rat 250 0.66 Binding ≤ 10μM
ACHD_TORCA P02718 Acetylcholine Receptor Protein Delta Chain, Torca 120 0.69 Binding ≤ 10μM
ACH10_RAT Q9JLB5 Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat 250 0.66 Binding ≤ 10μM
ACHA2_RAT P12389 Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit, Rat 1300 0.59 Binding ≤ 10μM
ACHA3_RAT P04757 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat 250 0.66 Binding ≤ 10μM
ACHA4_RAT P09483 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat 250 0.66 Binding ≤ 10μM
ACHA5_RAT P20420 Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit, Rat 250 0.66 Binding ≤ 10μM
ACHA6_RAT P43143 Neuronal Acetylcholine Receptor Protein Alpha-6 Subunit, Rat 250 0.66 Binding ≤ 10μM
ACHA7_RAT Q05941 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat 250 0.66 Binding ≤ 10μM
ACHA9_RAT P43144 Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit, Rat 250 0.66 Binding ≤ 10μM
ACHB2_RAT P12390 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Rat 1300 0.59 Binding ≤ 10μM
ACHB3_RAT P12391 Neuronal Acetylcholine Receptor Protein Beta-3 Subunit, Rat 250 0.66 Binding ≤ 10μM
ACHB4_RAT P12392 Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Rat 1300 0.59 Binding ≤ 10μM
Z104286 Z104286 Neuronal Acetylcholine Receptor; Alpha2/beta2 28 0.76 Binding ≤ 10μM
Z104281 Z104281 Neuronal Acetylcholine Receptor; Alpha3/beta2 42 0.74 Binding ≤ 10μM
Z104287 Z104287 Neuronal Acetylcholine Receptor; Alpha3/beta4 800 0.61 Binding ≤ 10μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 2500 0.56 Binding ≤ 10μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 250 0.66 Binding ≤ 10μM
Z104289 Z104289 Neuronal Acetylcholine Receptor; Alpha4/beta4 1700 0.58 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 4300 0.54 Functional ≤ 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% )