UCSF

ZINC56727864

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 7th, 2011 27 Yes

Popular Name: 5-[(1R,3S,4R,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-4-yl]-3-phenyl-1,2,4-oxadiazol 5-[(1R,3S,4R,5S)-3-(4-chlorophen…

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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) 5.30 10.46 -35.29 1 4 1 43 380.899 3 ↓

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 245 0.34 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.45 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 195 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 1.62 0.46 Binding ≤ 1μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 245 0.34 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 195 0.35 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 1.62 0.46 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 245 0.34 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 195 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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