UCSF

ZINC01606984

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 30 No

Popular Name: Hemicholinium bromide Hemicholinium bromide

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CAS Number: 312-45-8

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) -4.99 10.86 -70.09 2 6 2 59 414.546 3 ↓
Hi High (pH 8-9.5) -4.99 11.65 -58.01 1 6 1 62 413.538 3 ↓

Vendor Notes

Note Type Comments Provided By
therap acetylcholine antagonist MicroSource Spectrum

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-3-E Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic Eukaryotes 12 0.37 Binding ≤ 10μM
SC5A7-2-E High Affinity Choline Transporter 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 10 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 12 0.37 Binding ≤ 1μM
SC5A7_RAT Q9JMD7 High Affinity Choline Transporter 1, Rat 10 0.37 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 12 0.37 Binding ≤ 10μM
SC5A7_RAT Q9JMD7 High Affinity Choline Transporter 1, Rat 10 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (i) signalling events

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