UCSF

ZINC13643827

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 12 Yes

Popular Name: 2,3,4,5-Tetrahydro-1H-1,5-methanobenzo[d]azepine hydrochloride 2,3,4,5-Tetrahydro-1H-1,5-methan…

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CAS Numbers: 230615-52-8 , 69718-72-5 , [230615-52-8]

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) 1.26 5.68 -35.3 2 1 1 17 160.24 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA-4-E Acetylcholine Receptor Protein Alpha Chain (cluster #4 Of 4), Eukaryotic Eukaryotes 370 0.75 Binding ≤ 10μM
ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 370 0.75 Binding ≤ 10μM
ACHD-1-E Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 370 0.75 Binding ≤ 10μM
ACHG-1-E Acetylcholine Receptor Protein Gamma Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 370 0.75 Binding ≤ 10μM
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other Other 2850 0.65 Binding ≤ 10μM
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 20 0.90 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACHA_TORCA P02710 Acetylcholine Receptor Protein Alpha Chain, Torca 370 0.75 Binding ≤ 1μM
ACHB_TORCA P02712 Acetylcholine Receptor Protein Beta Chain, Torca 370 0.75 Binding ≤ 1μM
ACHD_TORCA P02718 Acetylcholine Receptor Protein Delta Chain, Torca 370 0.75 Binding ≤ 1μM
ACHG_TORCA P02714 Acetylcholine Receptor Protein Gamma Chain, Torca 370 0.75 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 20 0.90 Binding ≤ 1μM
ACHA_TORCA P02710 Acetylcholine Receptor Protein Alpha Chain, Torca 370 0.75 Binding ≤ 10μM
ACHB_TORCA P02712 Acetylcholine Receptor Protein Beta Chain, Torca 370 0.75 Binding ≤ 10μM
ACHD_TORCA P02718 Acetylcholine Receptor Protein Delta Chain, Torca 370 0.75 Binding ≤ 10μM
ACHG_TORCA P02714 Acetylcholine Receptor Protein Gamma Chain, Torca 370 0.75 Binding ≤ 10μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 2850 0.65 Binding ≤ 10μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 20 0.90 Binding ≤ 10μM

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