UCSF

ZINC02005821

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2004 17 Yes

Popular Name: 2-(5-tert-butyl-1H-indol-3-yl)ethyl-methyl-ammonium 2-(5-tert-butyl-1H-indol-3-yl)et…

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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) 3.73 0.15 -41.48 3 2 1 32 231.363 4 ↓

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 6 0.68 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.72 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 6.1 0.68 Binding ≤ 1μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 1.9 0.72 Binding ≤ 1μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 0.45 0.77 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 6.1 0.68 Binding ≤ 10μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 1.9 0.72 Binding ≤ 10μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 0.45 0.77 Binding ≤ 10μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 0.22 0.80 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Serotonin receptors

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