UCSF

ZINC53298350

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 19th, 2010 32 Yes

Popular Name: 3-fluoro-4-[4-(2-isobutoxy-5-methylsulfonyl-benzoyl)piperazin-1-yl]benzonitrile 3-fluoro-4-[4-(2-isobutoxy-5-met…

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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) 2.86 8.87 -18.78 0 7 0 91 459.543 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 700 0.27 Binding ≤ 10μM
SC6A9-1-E Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 10 0.35 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 700 0.27 Binding ≤ 1μM
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 10 0.35 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 700 0.27 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.