UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36143462
36143462
34962077
34962077

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Popular Name: 2,4-dichloro-N-[[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-1-propylsulfonyl-4-piperidyl]methy 2,4-dichloro-N-[[4-[(3S)-3-(dime…

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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 544 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 544 0.26 Binding ≤ 1μM
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 544 0.26 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) 2.67 7.92 -53.91 2 8 1 91 534.53 8 ↓

Analogs

34962077
34962077
36143458
36143458

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dichloro-N-[[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-1-propylsulfonyl-4-piperidyl]methy 2,4-dichloro-N-[[4-[(3R)-3-(dime…

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 544 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 544 0.26 Binding ≤ 1μM
SC6A9_HUMAN P48067 Glycine Transporter 1, Human 544 0.26 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) 2.67 7.88 -54.12 2 8 1 91 534.53 8 ↓

Parameters Provided:

ring.id = 68519
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 = 68519 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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