UCSF

ZINC04959766

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 12th, 2006 20 Yes

Popular Name: 2-(1-Benzyl-1H-indol-3-yl)-1-methyl-ethylamine 2-(1-Benzyl-1H-indol-3-yl)-1-met…

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CAS Numbers: 18394-42-8 , 96062-47-4

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) 3.14 9.56 -45.39 3 2 1 33 265.38 4 ↓

Vendor Notes

Note Type Comments Provided By
Warnings IRRITANT Matrix Scientific

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 30 0.53 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 160 0.48 Binding ≤ 10μM
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 160 0.48 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 160 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 30 0.53 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 160 0.48 Binding ≤ 1μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 160 0.48 Binding ≤ 1μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 160 0.48 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 30 0.53 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 160 0.48 Binding ≤ 10μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 160 0.48 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 160 0.48 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Serotonin receptors

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