UCSF

ZINC02530684

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 21 Yes

Popular Name: 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine Maleate 1-[1-(1-benzothiophen-2-yl)cyclo…

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CAS Number: 112726-66-6

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) 6.03 11.98 -28.37 1 1 1 4 300.491 2 ↓
Hi High (pH 8-9.5) 6.03 10.65 -3.13 0 1 0 3 299.483 2 ↓

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 9 0.54 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 5012 0.35 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 9 0.54 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 12 0.53 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 0.66 0.61 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 0.66 0.61 Binding ≤ 10μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 12 0.53 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 5011.87234 0.35 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 9 0.54 Functional ≤ 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% )