UCSF

ZINC58569115

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 29 Yes

Popular Name: 3-[(1S)-5-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-isobenzofuran-1-yl]-N,N-dimethyl-propan-1-amine 3-[(1S)-5-(3-fluorophenyl)-1-(4-…

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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) 5.35 14.34 -41.52 1 2 1 14 394.485 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 4200 0.26 Binding ≤ 10μM
SC6A4-2-E Serotonin Transporter (cluster #2 Of 4), Eukaryotic Eukaryotes 22 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A4_RAT P31652 Serotonin Transporter, Rat 21.8 0.37 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 21.8 0.37 Binding ≤ 10μM
Q63380_RAT Q63380 Transporter, Rat 4200 0.26 Binding ≤ 10μM

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )