UCSF

ZINC29048213

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 20 Yes

Popular Name: 1-[4-(2-methoxy-4-methyl-phenoxy)-6-methyl-3-pyridyl]-N-methyl-methanamine 1-[4-(2-methoxy-4-methyl-phenoxy…

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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) 2.62 6.72 -37.32 2 4 1 48 273.356 5 ↓
Hi High (pH 8-9.5) 2.62 5.21 -6.77 1 4 0 43 272.348 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 257 0.46 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 18 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 257 0.46 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 18 0.54 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 257 0.46 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 18 0.54 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Na+/Cl- dependent neurotransmitter transporters

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

No pre-computed analogs available. Try a structural similarity search.