UCSF

ZINC02513004

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 12 Yes

Popular Name: 3-Phenylpiperidine 3-Phenylpiperidine

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CAS Numbers: 1008-88-4 , 19509-09-2 , 3973-62-4 , 430461-56-6 , 450416-58-7 , 59349-71-2 , [19509-09-2] , [3973-62-4] , [430461-56-6]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 2.22 -0.64 -39.63 2 1 1 17 162.256 1 ↓

Vendor Notes

Note Type Comments Provided By
BP 121°/9mm Oakwood Chemical
MP 14.5° Matrix Scientific
BP 263° Matrix Scientific
Purity 95% Fluorochem
Purity 98% Fluorochem
Warnings IRRITANT Matrix Scientific
PUBCHEM_PATENT_ID WO1999055726A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 534 0.73 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 4560 0.62 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 534 0.73 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 1060 0.70 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 534 0.73 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% )