UCSF

ZINC12336370

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2008 18 Yes

Popular Name: 5-methoxy-3-(1-methyl-1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole 5-methoxy-3-(1-methyl-1,2,3,6-te…

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CAS Numbers: 55556-41-7 , [55556-41-7]

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) 2.51 0.82 -37.88 2 3 1 29 243.33 2 ↓

Vendor Notes

Note Type Comments Provided By
Purity >95% Matrix Scientific
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 730 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A4_HUMAN P31645 Serotonin Transporter, Human 730 0.48 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 730 0.48 Binding ≤ 10μM

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