UCSF

ZINC34665478

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 18th, 2009 18 Yes

Popular Name: (1S)-N-methyl-1-[2-(4-methylphenoxy)phenyl]ethanamine (1S)-N-methyl-1-[2-(4-methylphen…

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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) 4.21 8.68 -38.05 2 2 1 26 242.342 4 ↓
Hi High (pH 8-9.5) 4.21 7.47 -4.13 1 2 0 21 241.334 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 55 0.56 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 94 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 55.1 0.56 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 94.1 0.55 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 55.1 0.56 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 94.1 0.55 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Serotonin receptors

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