UCSF

ZINC29046356

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 18 Yes

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

Find On: PubMed — Wikipedia — Google

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) 3.00 6.76 -41.81 2 3 1 39 263.748 4 ↓
Hi High (pH 8-9.5) 3.00 5.26 -3.68 1 3 0 34 262.74 4 ↓
Mid Mid (pH 6-8) 3.00 7.2 -106.9 3 3 2 40 264.756 4 ↓

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 246 0.51 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 14 0.61 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 246 0.51 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 14 0.61 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 246 0.51 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 14 0.61 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.