UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40565860
40565860

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Popular Name: (2S)-1-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic (2S)-1-[2-[2-(3-chlorophenyl)sul…

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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 380 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 380 0.36 Binding ≤ 1μM
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 380 0.36 Binding ≤ 10μM

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) 2.78 12.73 -32.89 1 4 0 54 377.893 7 ↓

Analogs

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Popular Name: (2S)-1-[2-[4-chloro-2-(3-fluorophenyl)sulfanyl-phenoxy]ethyl]pyrrolidine-2-carboxylic (2S)-1-[2-[4-chloro-2-(3-fluorop…

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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 400 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 400 0.34 Binding ≤ 1μM
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 400 0.34 Binding ≤ 10μM

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) 2.92 12.81 -35.54 1 4 0 54 395.883 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[3-chloro-2-(3-fluorophenyl)sulfanyl-phenoxy]ethyl]pyrrolidine-2-carboxylic (2S)-1-[2-[3-chloro-2-(3-fluorop…

Find On: PubMed — Wikipedia — Google

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 1200 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 1200 0.32 Binding ≤ 10μM

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) 2.89 12.73 -34.72 1 4 0 54 395.883 7 ↓

Analogs

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Popular Name: (2S)-1-[2-[5-chloro-2-(3-fluorophenyl)sulfanyl-phenoxy]ethyl]pyrrolidine-2-carboxylic (2S)-1-[2-[5-chloro-2-(3-fluorop…

Find On: PubMed — Wikipedia — Google

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 600 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 600 0.34 Binding ≤ 1μM
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 600 0.34 Binding ≤ 10μM

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) 2.92 12.81 -34.34 1 4 0 54 395.883 7 ↓

Parameters Provided:

ring.id = 68492
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 68492 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=68492&filter.purchasability=annotated

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