UCSF

ZINC13890091

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 28th, 2008 24 Yes

Popular Name: 1-(Dimethylamino)-3-(2-(3-methoxyphenethyl)phenoxy)propan-2-ol hydrochloride 1-(Dimethylamino)-3-(2-(3-methox…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 135261-74-4 , [135261-74-4]

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) 3.35 8.53 -39.66 2 4 1 43 330.448 9 ↓
Hi High (pH 8-9.5) 6.60 9.24 -34.34 3 7 1 89 431.944 8 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem

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 1 0.53 Binding ≤ 10μM
5HT2B-3-E Serotonin 2b (5-HT2b) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 1 0.53 Binding ≤ 10μM
5HT2C-3-E Serotonin 2c (5-HT2c) Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 1 0.53 Binding ≤ 10μM
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 13 0.46 Functional ≤ 10μM
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 13 0.46 Functional ≤ 10μM
5HT2C-1-E 5-hydroxytryptamine Receptor 2C (cluster #1 Of 2), Eukaryotic Eukaryotes 13 0.46 Functional ≤ 10μM
Z50592-1-O Oryctolagus Cuniculus (cluster #1 Of 8), Other Other 480 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 1.16 0.52 Binding ≤ 1μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 1.16 0.52 Binding ≤ 1μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 1.16 0.52 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 1.16 0.52 Binding ≤ 10μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 1.16 0.52 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 1.16 0.52 Binding ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 480 0.37 Functional ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 12.5 0.46 Functional ≤ 10μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 12.5 0.46 Functional ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 12.5 0.46 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Serotonin receptors

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