UCSF

ZINC35090566

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2009 18 Yes

Popular Name: (2S)-2-[(1S)-1-(3-chlorophenyl)-3-methyl-butyl]piperidine (2S)-2-[(1S)-1-(3-chlorophenyl)-…

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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) 5.37 9.44 -40.29 2 1 1 17 266.836 4 ↓

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 73 0.56 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 88 0.55 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 870 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 140 0.53 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 14 0.61 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 870 0.47 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 140 0.53 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 14 0.61 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 2100 0.44 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% )