UCSF

ZINC06021022

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 1st, 2006 12 Yes

Popular Name: 1-(3-methoxyphenyl)propan-2-amine hydrochloride 1-(3-methoxyphenyl)propan-2-amin…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 17862-85-0 , 35294-10-1

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) 1.36 3.31 -41.84 3 2 1 37 166.244 3 ↓

Vendor Notes

Note Type Comments Provided By
MP 116 - 118 Enamine Building Blocks
MP 116...118 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

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 2660 0.65 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2660 0.65 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2660 0.65 Binding ≤ 10μM
5HT1F-2-E Serotonin 1f (5-HT1f) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 2660 0.65 Binding ≤ 10μM
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 7850 0.60 Binding ≤ 10μM
5HT2B-3-E Serotonin 2b (5-HT2b) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 7850 0.60 Binding ≤ 10μM
5HT2C-3-E Serotonin 2c (5-HT2c) Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 7850 0.60 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 2660 0.65 Binding ≤ 10μM
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 2660 0.65 Binding ≤ 10μM
5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 2660 0.65 Binding ≤ 10μM
5HT1F_RAT P30940 Serotonin 1f (5-HT1f) Receptor, Rat 2660 0.65 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 7850 0.60 Binding ≤ 10μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 7850 0.60 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 7850 0.60 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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