UCSF

ZINC53313343

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 36 No

Popular Name: [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-[(1S)-2,2,2-trifluoro-1-m [4-[2-fluoro-4-(trifluoromethyl)…

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) 4.17 9.13 -18.87 0 6 0 67 542.473 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 6900 0.20 Binding ≤ 10μM
SC6A9-1-E Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 13 0.31 Binding ≤ 1μM
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 13 0.31 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 6900 0.20 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Na+/Cl- dependent neurotransmitter transporters
Voltage gated Potassium channels

Rings

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

No pre-computed analogs available. Try a structural similarity search.