UCSF

ZINC13581088

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 25 Yes

Popular Name: 4-(1H-indol-3-yl)-N-[2-(2-methoxyphenoxy)ethyl]butan-1-amine 4-(1H-indol-3-yl)-N-[2-(2-methox…

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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) 3.79 10.23 -44.05 3 4 1 51 339.459 10 ↓

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 8 0.45 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 32 0.42 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 100 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 100 0.39 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 44 0.41 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 31.5 0.42 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 100 0.39 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 44 0.41 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 31.5 0.42 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Serotonin receptors

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