UCSF

ZINC00000092

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 4th, 2005 15 Yes

Popular Name: 4-Bromo-2,5-dimethoxyamphetamine 4-Bromo-2,5-dimethoxyamphetamine

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CAS Numbers: 53581-53-6 , 64638-07-9

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) 2.10 3.72 -40.05 3 3 1 46 275.166 4 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 9.48e-02 g/l DrugBank-experimental

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 6 0.77 Binding ≤ 10μM
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6 0.77 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3340 0.51 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4200 0.50 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3340 0.51 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4200 0.50 Binding ≤ 10μM
5HT1F-2-E Serotonin 1f (5-HT1f) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 3340 0.51 Binding ≤ 10μM
5HT1F-2-E Serotonin 1f (5-HT1f) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 4200 0.50 Binding ≤ 10μM
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 41 0.69 Binding ≤ 10μM
5HT2B-3-E Serotonin 2b (5-HT2b) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 24 0.71 Binding ≤ 10μM
5HT2B-3-E Serotonin 2b (5-HT2b) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 63 0.67 Binding ≤ 10μM
5HT2C-3-E Serotonin 2c (5-HT2c) Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 50 0.68 Binding ≤ 10μM
5HT2C-3-E Serotonin 2c (5-HT2c) Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 70 0.67 Binding ≤ 10μM
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 20 0.72 Functional ≤ 10μM
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.67 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 6.1 0.77 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 1.9 0.81 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 145 0.64 Binding ≤ 1μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 145 0.64 Binding ≤ 1μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 145 0.64 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 5000 0.49 Binding ≤ 10μM
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 5000 0.49 Binding ≤ 10μM
5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 5000 0.49 Binding ≤ 10μM
5HT1F_RAT P30940 Serotonin 1f (5-HT1f) Receptor, Rat 5000 0.49 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 1.9 0.81 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 145 0.64 Binding ≤ 10μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 145 0.64 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 145 0.64 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 22 0.71 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G alpha (q) signalling events
Serotonin receptors

Rings

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