UCSF

ZINC00200993

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 1st, 2005 14 Yes

Popular Name: 2-(5-ethyl-1H-indol-3-yl)ethanamine 2-(5-ethyl-1H-indol-3-yl)ethanamine

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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) 1.96 4.81 -46.04 4 2 1 43 189.282 3 ↓

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 20 0.77 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.81 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.84 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 20 0.77 Binding ≤ 1μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 7.8 0.81 Binding ≤ 1μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 3.7 0.84 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 20 0.77 Binding ≤ 10μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 7.8 0.81 Binding ≤ 10μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 3.7 0.84 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Serotonin receptors

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