UCSF

ZINC22058029

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 12th, 2008 14 Yes

Popular Name: 2-(4-chloro-2,5-dimethoxyphenyl)ethanaminehydrochloride 2-(4-chloro-2,5-dimethoxyphenyl)…

Find On: PubMed — Wikipedia — Google

CAS Number: 88441-15-0

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) 1.57 2.5 -49.91 3 3 1 46 216.688 4 ↓

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 3750 0.54 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TAAR1_HUMAN Q96RJ0 Trace Amine-associated Receptor 1, Human 3750 0.54 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% )

No pre-computed analogs available. Try a structural similarity search.