UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40950118
40950118

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-[(2S)-4-[2,2-difluoro-2-(3-pyridyl)ethyl]-2-methyl-piperazin-1-yl]sulfonylphenyl]-1,1,1-tr (2S)-2-[4-[(2S)-4-[2,2-difluoro-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 78 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 1.1 0.38 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 1.1 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) 3.17 4.62 -12.81 1 6 0 74 493.498 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.74 4.43 -12.94 1 6 0 74 457.518 7 ↓
Mid Mid (pH 6-8) 2.74 6.67 -56.65 2 6 1 75 458.526 7 ↓

Parameters Provided:

ring.id = 168524
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 = 168524 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=168524&filter.purchasability=annotated

Embed Link to Results