UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-adamantyl-[(4R)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methanone 1-adamantyl-[(4R)-4-hydroxy-3,4-…

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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) 3.57 7.29 -10.33 1 3 0 41 311.425 1 ↓

Analogs

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Popular Name: 1-adamantyl-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methanone 1-adamantyl-[(4S)-4-hydroxy-3,4-…

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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) 3.57 7.41 -10.53 1 3 0 41 311.425 1 ↓

Analogs

6341643
6341643
6341658
6341658
6341665
6341665
6634260
6634260
6634308
6634308

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Popular Name: quinoline, 1,2,3,4-tetrahydro-1-(tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)- quinoline, 1,2,3,4-tetrahydro-1-…

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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 481 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_MOUSE P50172 11-beta-hydroxysteroid Dehydrogenase 1, Mouse 481 0.40 Binding ≤ 1μM
DHI1_MOUSE P50172 11-beta-hydroxysteroid Dehydrogenase 1, Mouse 481 0.40 Binding ≤ 10μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 1860 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) 4.81 0.52 -9.45 0 2 0 20 295.426 1 ↓

Parameters Provided:

ring.id = 35609
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 = 35609 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=35609&filter.purchasability=annotated

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