UCSF

ZINC13611482

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 16 Yes

Popular Name: Pyridine, 3-ethynyl-5-[[(2S)-1-methyl-2-pyrrolidinyl]methoxy]- (9CI) Pyridine, 3-ethynyl-5-[[(2S)-1-m…

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CAS Number: 820231-75-2

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) 1.09 6.7 -35.99 1 3 1 27 217.292 3 ↓
Lo Low (pH 4.5-6) 1.09 6.97 -87.3 2 3 2 28 218.3 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA2-2-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 750 0.54 Binding ≤ 10μM
ACHA3-2-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 5), Eukaryotic Eukaryotes 8 0.71 Binding ≤ 10μM
ACHA4-3-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 710 0.54 Binding ≤ 10μM
ACHB2-2-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 8 0.71 Binding ≤ 10μM
ACHB4-3-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #3 Of 7), Eukaryotic Eukaryotes 750 0.54 Binding ≤ 10μM
Z104287-3-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #3 Of 3), Other Other 6800 0.45 Binding ≤ 10μM
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 2 0.76 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACHA2_HUMAN Q15822 Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit, Human 2.5 0.75 Binding ≤ 1μM
ACHA3_HUMAN P32297 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Human 8.2 0.71 Binding ≤ 1μM
ACHA4_HUMAN P43681 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Human 710 0.54 Binding ≤ 1μM
ACHB2_HUMAN P17787 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Human 2.5 0.75 Binding ≤ 1μM
ACHB2_RAT P12390 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Rat 2.5 0.75 Binding ≤ 1μM
ACHB4_HUMAN P30926 Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Human 710 0.54 Binding ≤ 1μM
ACHB4_RAT P12392 Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Rat 710 0.54 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 1.6 0.77 Binding ≤ 1μM
ACHA2_HUMAN Q15822 Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit, Human 2.5 0.75 Binding ≤ 10μM
ACHA3_HUMAN P32297 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Human 8.2 0.71 Binding ≤ 10μM
ACHA4_HUMAN P43681 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Human 710 0.54 Binding ≤ 10μM
ACHB2_HUMAN P17787 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Human 2.5 0.75 Binding ≤ 10μM
ACHB2_RAT P12390 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Rat 2.5 0.75 Binding ≤ 10μM
ACHB4_HUMAN P30926 Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Human 710 0.54 Binding ≤ 10μM
ACHB4_RAT P12392 Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Rat 710 0.54 Binding ≤ 10μM
Z104287 Z104287 Neuronal Acetylcholine Receptor; Alpha3/beta4 6800 0.45 Binding ≤ 10μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 1.6 0.77 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% )

No pre-computed analogs available. Try a structural similarity search.