UCSF

ZINC64539504

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 19 Yes

Popular Name: 1-(4-bromophenyl)-3-[(3R)-quinuclidin-3-yl]urea 1-(4-bromophenyl)-3-[(3R)-quinuc…

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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) 2.91 6.35 -40.66 3 4 1 46 325.23 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 44 0.54 Binding ≤ 10μM
ACHP-3-E Acetylcholine-binding Protein (cluster #3 Of 3), Eukaryotic Eukaryotes 5129 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 43.6515832 0.54 Binding ≤ 1μM
ACHP_LYMST P58154 Acetylcholine-binding Protein, Lymst 5128.61384 0.39 Binding ≤ 10μM
ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 43.6515832 0.54 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Highly calcium permeable postsynaptic nicotinic acetylcholine receptors

Rings

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

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