UCSF

ZINC36093174

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 20 Yes

Popular Name: N-ethyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine N-ethyl-N-[[2-(trifluoromethyl)p…

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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) 2.79 7.22 -39.72 2 2 1 20 287.349 5 ↓
Mid Mid (pH 6-8) 2.79 7.08 -30.33 2 2 1 16 287.349 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 61 0.51 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 61 0.51 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 8 0.57 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 61 0.51 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 8 0.57 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.