UCSF

ZINC53312925

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 35 No

Popular Name: [5-methylsulfonyl-2-[(1S)-2,2,2-trifluoro-1-methyl-ethoxy]phenyl]-[4-[2-(trifluoromethyl)pyrimidin-5 [5-methylsulfonyl-2-[(1S)-2,2,2-…

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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) 2.40 6 -23.14 0 8 0 93 526.459 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A9-1-E Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 530 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 530 0.25 Binding ≤ 1μM
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 530 0.25 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Na+/Cl- dependent neurotransmitter transporters

Rings

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

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