UCSF

ZINC03913688

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 17th, 2005 16 Yes

Popular Name: 3-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole 3-(1-methyl-1,2,3,6-tetrahydropy…

Find On: PubMed — Wikipedia — Google

CAS Numbers: , 17403-03-1

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) 2.48 8.31 -37.6 2 2 1 20 213.304 1 ↓
Hi High (pH 8-9.5) 2.48 5.91 -5.52 1 2 0 19 212.296 1 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
PUBCHEM_PATENT_ID US5786473 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT6R-2-E Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 98 0.61 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 690 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 98 0.61 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 690 0.54 Binding ≤ 1μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 98 0.61 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 690 0.54 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (s) signalling events
Serotonin receptors

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