UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

38557853
38557853
38557855
38557855
38557858
38557858
38557860
38557860
39707543
39707543

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4aS,6aS,6aR,6bR,8aR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11 (2S,4aS,6aS,6aR,6bR,8aR,12aS,14b…

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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) 5.44 13.56 -70.22 0 4 -1 74 467.67 1 ↓
Lo Low (pH 4.5-6) 5.44 11.62 -19.61 1 4 0 71 468.678 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4aS,6aR,6aR,6bR,8aR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11 (2S,4aS,6aR,6aR,6bR,8aR,12aS,14b…

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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) 5.44 13.88 -59.82 0 4 -1 74 467.67 1 ↓
Lo Low (pH 4.5-6) 5.44 11.92 -14.33 1 4 0 71 468.678 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,1 [(2S,4aS,6aR,6aS,6bR,8aR,12aS,14…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI2-1-E 11-beta-hydroxysteroid Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 45 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI2_HUMAN P80365 11-beta-hydroxysteroid Dehydrogenase 2, Human 45 0.29 Binding ≤ 1μM
DHI2_HUMAN P80365 11-beta-hydroxysteroid Dehydrogenase 2, Human 45 0.29 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) 5.07 9.19 -13.77 3 5 0 89 482.709 1 ↓

Parameters Provided:

ring.id = 149526
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 = 149526 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=149526&filter.purchasability=annotated

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