UCSF

ZINC00404234

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 4th, 2005 12 Yes

Popular Name: 5-Bromo-2-methoxyphenethylamine hydrobromide 5-Bromo-2-methoxyphenethylamine …

Find On: PubMed — Wikipedia — Google

CAS Numbers: 149488-99-3 , 159465-27-7 , 206559-44-6 , 911374-79-3 , [206559-44-6]

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) 1.72 3.29 -43.7 3 2 1 37 231.113 3 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 202-204? Alfa-Aesar
Melting_Point 202-204° Alfa-Aesar
MP 205-208° Matrix Scientific
MP 235 - 237 Enamine Building Blocks
MP 235...237 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 98% Matrix Scientific
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 208 0.78 Binding ≤ 10μM
5HT2C-3-E Serotonin 2c (5-HT2c) Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 960 0.70 Binding ≤ 10μM
MTR1A-2-E Melatonin Receptor 1A (cluster #2 Of 2), Eukaryotic Eukaryotes 8 0.94 Binding ≤ 10μM
MTR1B-2-E Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic Eukaryotes 8 0.94 Binding ≤ 10μM
MTR1C-1-E Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.94 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 8 0.94 Binding ≤ 1μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 8 0.94 Binding ≤ 1μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 8 0.94 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 1000 0.70 Binding ≤ 1μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 960 0.70 Binding ≤ 1μM
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 8 0.94 Binding ≤ 10μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 8 0.94 Binding ≤ 10μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 8 0.94 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 1000 0.70 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 960 0.70 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class A/1 (Rhodopsin-like receptors)
G alpha (i) signalling events
G alpha (q) signalling events
Serotonin receptors

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