UCSF

ZINC26174100

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 4th, 2009 35 Yes

Popular Name: N-(4-fluorophenyl)-N-[1-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-piperidyl]benzamide N-(4-fluorophenyl)-N-[1-[(2S)-2-…

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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) 4.75 11.57 -49.37 2 6 1 63 479.572 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 194 0.27 Binding ≤ 10μM
SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 194 0.27 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 194 0.27 Binding ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 1000 0.24 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SCN1A_RAT P04774 Sodium Channel Protein Type I Alpha Subunit, Rat 194 0.27 Binding ≤ 1μM
SCN2A_RAT P04775 Sodium Channel Protein Type II Alpha Subunit, Rat 194 0.27 Binding ≤ 1μM
SCN3A_RAT P08104 Sodium Channel Protein Type III Alpha Subunit, Rat 194 0.27 Binding ≤ 1μM
SCN1A_RAT P04774 Sodium Channel Protein Type I Alpha Subunit, Rat 194 0.27 Binding ≤ 10μM
SCN2A_RAT P04775 Sodium Channel Protein Type II Alpha Subunit, Rat 194 0.27 Binding ≤ 10μM
SCN3A_RAT P08104 Sodium Channel Protein Type III Alpha Subunit, Rat 194 0.27 Binding ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 1000 0.24 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Fatty acids
Miscellaneous substrates
Xenobiotics

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