UCSF
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Analogs

40951117
40951117

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Popular Name: (2S)-1,1,1-trifluoro-2-[4-[(2S)-2-methyl-4-[[1-(3-pyridyl)cyclobutyl]methyl]piperazin-1-yl]sulfonylp (2S)-1,1,1-trifluoro-2-[4-[(2S)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 27 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 0.5 0.38 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 0.5 0.38 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) 3.27 7.81 -11.08 1 6 0 74 497.583 7 ↓
Mid Mid (pH 6-8) 3.27 8.06 -46.7 2 6 1 75 498.591 7 ↓
Lo Low (pH 4.5-6) 3.27 8.26 -43.14 2 6 1 75 498.591 7 ↓

Parameters Provided:

ring.id = 168520
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 = 168520 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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