UCSF

ZINC13826856

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 17 Yes

Popular Name: 5-fluoro-3-(4-piperidylmethyl)-1H-indole 5-fluoro-3-(4-piperidylmethyl)-1…

Find On: PubMed — Wikipedia — Google

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) 1.64 6.65 -39.72 3 2 1 32 233.31 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 2 0.72 Binding ≤ 10μM
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.49 Functional ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 7000 0.42 Functional ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.58 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A4_RAT P31652 Serotonin Transporter, Rat 1.6 0.72 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 1.6 0.72 Binding ≤ 10μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 7000 0.42 Functional ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 1000 0.49 Functional ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 100 0.58 Functional ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 170 0.56 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% )