UCSF

ZINC22146623

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 13th, 2008 33 No

Popular Name: 1-[3-fluoro-4-[4-(2-morpholino-5-nitro-benzoyl)piperazin-1-yl]phenyl]ethanone 1-[3-fluoro-4-[4-(2-morpholino-5…

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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) 2.32 7.91 -14.3 0 9 0 99 456.474 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A5-2-E Glycine Transporter 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 4800 0.23 Binding ≤ 10μM
SC6A9-1-E Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 15 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 15 0.33 Binding ≤ 1μM
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 15 0.33 Binding ≤ 10μM
SC6A5_HUMAN Q9Y345 Glycine Transporter 2, Human 4800 0.23 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Na+/Cl- dependent neurotransmitter transporters

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

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