UCSF

ZINC13780920

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 30 Yes

Popular Name: N-benzhydryl-2-[1-[(4-fluorophenyl)methyl]-4-piperidyl]ethanamine N-benzhydryl-2-[1-[(4-fluorophen…

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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) 6.09 16.39 -103.9 3 2 2 21 404.573 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 945 0.28 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 32 0.35 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 585 0.29 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 12 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 9.37 0.37 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 30 0.35 Binding ≤ 1μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 945 0.28 Binding ≤ 1μM
Z50597 Z50597 Rattus Norvegicus 12 0.37 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 585 0.29 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 30 0.35 Binding ≤ 10μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 9.37 0.37 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 945 0.28 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 12 0.37 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 585 0.29 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 5848 0.24 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine clearance from the synaptic cleft
Na+/Cl- dependent neurotransmitter transporters

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