UCSF

ZINC29129912

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Substance Information

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

Popular Name: 1-[2-(4-chlorophenoxy)phenyl]-N,N-dimethyl-methanamine 1-[2-(4-chlorophenoxy)phenyl]-N,…

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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) 4.13 10.05 -35.13 1 2 1 14 262.76 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 1980 0.44 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 256 0.51 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 124 0.54 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 22 0.60 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 100 0.54 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 180 0.52 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 1.68 0.68 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 100 0.54 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 180 0.52 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 1980 0.44 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 1.68 0.68 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine clearance from the synaptic cleft
G alpha (q) signalling events
Na+/Cl- dependent neurotransmitter transporters
Serotonin receptors

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