UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

15938399
15938399
15938401
15938401
15938403
15938403
18024175
18024175

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,5R,6S)-2,6-bis(2-furyl)-3,5-dimethyl-piperidin-4-one (2R,3R,5R,6S)-2,6-bis(2-furyl)-3…

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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) 2.75 3.01 -7.97 2 5 0 71 274.32 2 ↓

Analogs

15938401
15938401
15938403
15938403
18024175
18024175
4892907
4892907

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,5S,6S)-2,6-bis(2-furyl)-3,5-dimethyl-piperidin-4-one (2R,3R,5S,6S)-2,6-bis(2-furyl)-3…

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) 2.75 2.82 -6.58 2 5 0 71 274.32 2 ↓

Analogs

15938403
15938403
18024175
18024175
4892907
4892907

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,5R,6R)-2,6-bis(2-furyl)-3,5-dimethyl-piperidin-4-one (2R,3R,5R,6R)-2,6-bis(2-furyl)-3…

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) 2.75 2.81 -9.71 2 5 0 71 274.32 2 ↓

Analogs

18024175
18024175
4892907
4892907

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,5S,6R)-2,6-bis(2-furyl)-3,5-dimethyl-piperidin-4-one (2R,3R,5S,6R)-2,6-bis(2-furyl)-3…

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) 2.75 2.79 -7.23 2 5 0 71 274.32 2 ↓
Mid Mid (pH 6-8) 2.75 3.94 -41.25 3 5 1 75 275.328 2 ↓

Parameters Provided:

ring.id = 255102
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 = 255102 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=255102&filter.purchasability=annotated

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