UCSF

ZINC05525671

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 4th, 2006 22 Yes

Popular Name: (4-chlorophenyl)[4-(2-fluorophenyl)-1-methyltetrahydro-1H-pyrrol-3-yl]methanone (4-chlorophenyl)[4-(2-fluorophen…

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CAS Number: 338777-14-3

Other Names:

MFCD01443647

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) 4.11 11.26 -48.08 1 2 1 22 318.799 3 ↓
Mid Mid (pH 6-8) 4.11 8.57 -10.71 0 2 0 20 317.791 3 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 66 - 68 KeyOrganics

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 1280 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 1280 0.37 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% )