UCSF

ZINC21301054

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 3rd, 2008 18 Yes

Popular Name: 1-(2-Amino-1-(4-methoxyphenyl)ethyl)cyclohexanol hydrochloride 1-(2-Amino-1-(4-methoxyphenyl)et…

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CAS Numbers: 130198-05-9 , 93413-76-4 , 93413-77-5 , [130198-05-9]

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) 2.59 3.33 -45.89 4 3 1 57 250.362 4 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 174-178? lit. Alfa-Aesar
Purity 95% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 900 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 900 0.47 Binding ≤ 1μM
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 900 0.47 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenoceptors
G alpha (12/13) signalling events
G alpha (q) signalling events

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