UCSF

ZINC00000075

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2005 17 Yes

Popular Name: Benzoclidine Benzoclidine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 16852-81-6 , 221671-41-6 , 7348-26-7

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) 2.76 8.72 -36.25 1 3 1 31 232.303 3 ↓

Vendor Notes

Note Type Comments Provided By
biological_use Antihypertensive ZereneX Building Blocks
mechanism Parasympathomimetic ZereneX Building Blocks
biological_use Antihypertensive IBScreen Bioactives IBScreen Bioactives
mechanism Parasympathomimetic IBScreen Bioactives
biological_use Sedative IBScreen Bioactives

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 2600 0.46 Binding ≤ 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 2600 0.46 Binding ≤ 10μM

Rings

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