UCSF

ZINC05699686

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 10th, 2006 17 Yes

Popular Name: (+-)-cis-1-Methyl-4-phenylnipecotic acid methyl ester hydrobromide; LS-96701; Nipecotic acid, 1-methyl-4-phenyl-, methyl ester, hydrobromide, (Z)-(+-)- (+-)-cis-1-Methyl-4-phenylnipeco…

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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) 2.78 8.73 -34.2 1 3 1 31 234.319 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 769 0.50 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 8510 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 769 0.50 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 769 0.50 Binding ≤ 10μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 8510 0.42 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% )