UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2E)-2-[(3aR,3bS,5aR,9aS,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydr (2E)-2-[(3aR,3bS,5aR,9aS,9bS,11a…

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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) 3.30 10.44 -54.32 0 4 -1 60 344.475 1 ↓
Mid Mid (pH 6-8) 3.30 8.39 -11 1 4 0 58 345.483 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[(3aR,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydr (2E)-2-[(3aR,3bS,5aR,9aR,9bS,11a…

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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) 3.30 10.13 -54.2 0 4 -1 60 344.475 1 ↓
Mid Mid (pH 6-8) 3.30 8.11 -10.95 1 4 0 58 345.483 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[(3aR,3bS,5aS,9aS,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydr (2E)-2-[(3aR,3bS,5aS,9aS,9bS,11a…

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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) 3.30 10.22 -54.35 0 4 -1 60 344.475 1 ↓
Mid Mid (pH 6-8) 3.30 8.15 -11.09 1 4 0 58 345.483 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[(3aR,3bS,5aS,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydr (2E)-2-[(3aR,3bS,5aS,9aR,9bS,11a…

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) 3.30 9.99 -55.58 0 4 -1 60 344.475 1 ↓
Mid Mid (pH 6-8) 3.30 7.96 -10.34 1 4 0 58 345.483 1 ↓

Parameters Provided:

ring.id = 516127
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 = 516127 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=516127&filter.purchasability=annotated

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