UCSF

ZINC29048214

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 19 Yes

Popular Name: 1-[4-(4-fluoro-2-methyl-phenoxy)-6-methyl-3-pyridyl]-N-methyl-methanamine 1-[4-(4-fluoro-2-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) 2.92 6.83 -41.05 2 3 1 39 261.32 4 ↓
Hi High (pH 8-9.5) 2.92 5.33 -4.25 1 3 0 34 260.312 4 ↓

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 231 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A4_HUMAN P31645 Serotonin Transporter, Human 231 0.49 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 231 0.49 Binding ≤ 10μM

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

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