UCSF

ZINC00026991

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 22 Yes

Popular Name: (1R,3R,4R,5S,6S)-3-(3,4-dichlorophenyl)-6-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-4-carboxylic (1R,3R,4R,5S,6S)-3-(3,4-dichloro…

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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) 3.52 8.07 -43.45 2 4 1 51 345.246 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.54 Binding ≤ 10μM
SC6A4-4-E Serotonin Transporter (cluster #4 Of 4), Eukaryotic Eukaryotes 991 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 3.04 0.54 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 991 0.38 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 3.04 0.54 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 991 0.38 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% )