UCSF

ZINC33977993

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 6th, 2009 20 Yes

Popular Name: (1S)-1-[2-(3,4-dichlorophenoxy)-5-fluoro-phenyl]-N-methyl-ethanamine (1S)-1-[2-(3,4-dichlorophenoxy)-…

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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) 5.19 9.17 -43.35 2 2 1 26 315.195 4 ↓
Hi High (pH 8-9.5) 5.19 7.83 -3.07 1 2 0 21 314.187 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 301 0.46 Binding ≤ 10μM
KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 6830 0.36 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 301 0.46 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 8.09 0.57 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 6830 0.36 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 301 0.46 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 8.09 0.57 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Serotonin receptors
Voltage gated Potassium channels

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