UCSF

ZINC00406211

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 10 Yes

Popular Name: 3-Hydroxyphenethylamine hydrochloride 3-Hydroxyphenethylamine hydrochl…

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CAS Numbers: 3458-98-8 , 38449-59-1 , 588-05-6

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) 0.42 0.45 -47.27 4 2 1 48 138.19 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 108 - 110 Enamine Building Blocks
MP 108...110 Enamine Building Blocks
MP 112 - 114 Enamine Building Blocks
MP 140-142° Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem
Therapy dopamine receptor agonist SMDC MicroSource
Warnings IRRITANT-HARMFUL Matrix Scientific
Warnings Irritant-Harmful/Refrigerate Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TAAR1-2-E Trace Amine-associated Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1740 0.81 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TAAR1_HUMAN Q96RJ0 Trace Amine-associated Receptor 1, Human 1740 0.81 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Amine ligand-binding receptors
G alpha (s) signalling events

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