UCSF

ZINC12650844

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 20th, 2008 13 Yes

Popular Name: 8-Methoxy-1,2,3,4-tetrahydronaphthalen-2-amine hydrochloride 8-Methoxy-1,2,3,4-tetrahydronaph…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 127253-44-5 , 3880-76-0 , 3880-77-1 , [3880-76-0] , [3880-77-1]

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) 1.50 3.6 -44.82 3 2 1 37 178.255 1 ↓

Vendor Notes

Note Type Comments Provided By
Purity 97% Fluorochem
PUBCHEM_PATENT_ID US5573949; US5719308; US5807897; WO1997031887A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 53 0.78 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 902 0.65 Binding ≤ 10μM
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1700 0.62 Functional ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1700 0.62 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 158 0.73 Binding ≤ 1μM
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 902 0.65 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 158 0.73 Binding ≤ 10μM
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 902 0.65 Binding ≤ 10μM
ADA1A_RABIT O02824 Alpha-1a Adrenergic Receptor, Rabit 1700 0.62 Functional ≤ 10μM
ADA1D_RABIT O02666 Alpha-1d Adrenergic Receptor, Rabit 1700 0.62 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Serotonin receptors

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