UCSF

ZINC05700161

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 10th, 2006 16 Yes

Popular Name: 1-alpha-H,5-alpha-H-Tropan-3-alpha-ol, phenyl ether, hydrochloride; 1-alpha-H,5-alpha-H-Tropane, 3-alpha-phenoxy-; 8-Azabicyclo(3.2.1)octane, 8-methyl-3-phenoxy-, endo-; LS-158041; NK 1145; NK-1145 hydrochloride; Phenyl tropan-3alpha-yl ester; Tropine-3-b 1-alpha-H,5-alpha-H-Tropan-3-alp…

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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 8.21 -33.4 1 2 1 14 218.32 2 ↓
Hi High (pH 8-9.5) 2.79 5.86 -2.1 0 2 0 12 217.312 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 86 0.62 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 437 0.56 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 437 0.56 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 86 0.62 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 437 0.56 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 86 0.62 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% )