UCSF

ZINC03990027

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 30th, 2005 18 Yes

Popular Name: c1cc(ccc1C(=O)N[C@@H]2C[C@H]3CCN(C3)C2)Cl c1cc(ccc1C(=O)N[C@@H]2C[C@H]3CCN…

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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) 2.46 -1.36 -38.71 2 3 1 33 265.764 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 18 0.60 Binding ≤ 10μM
5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 190 0.52 Functional ≤ 10μM
ACHA7-4-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 190 0.52 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACHA7_RAT Q05941 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat 18 0.60 Binding ≤ 1μM
ACHA7_RAT Q05941 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat 18 0.60 Binding ≤ 10μM
ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 190 0.52 Functional ≤ 10μM
5HT3A_HUMAN P46098 Serotonin 3a (5-HT3a) Receptor, Human 190 0.52 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Highly calcium permeable postsynaptic nicotinic acetylcholine receptors
Ligand-gated ion channel transport

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