UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bS)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-d (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R…

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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) 5.48 9.69 -47.21 3 3 1 46 412.638 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3'R,3'aR,6'R,6aS,6bR,7'aR,9S,11aR,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-d (3S,3'R,3'aR,6'R,6aS,6bR,7'aR,9S…

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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) 5.48 8.65 -40.05 3 3 1 46 412.638 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3'R,3'aR,6'S,6aS,6bR,7'aR,9S,11aR,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-d (3S,3'R,3'aR,6'S,6aS,6bR,7'aR,9S…

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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) 5.48 8.91 -44.58 3 3 1 46 412.638 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3'R,3'aS,6'R,6aS,6bR,7'aR,9S,11aR,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-d (3S,3'R,3'aS,6'R,6aS,6bR,7'aR,9S…

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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) 5.48 9.38 -42.08 3 3 1 46 412.638 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3'R,3'aS,6'S,6aS,6bR,7'aR,9S,11aR,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-d (3S,3'R,3'aS,6'S,6aS,6bR,7'aR,9S…

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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) 5.48 9.51 -42.3 3 3 1 46 412.638 0 ↓

Analogs

4098868
4098868

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3'S,3'aS,6'S,6aS,6bR,7'aS,9R,11aR,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-d (3S,3'S,3'aS,6'S,6aS,6bR,7'aS,9R…

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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) 5.48 9.33 -43.96 3 3 1 46 412.638 0 ↓

Analogs

4098868
4098868

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3'R,3'aS,6'S,6aS,6bR,7'aR,9R,11aR,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-d (3S,3'R,3'aS,6'S,6aS,6bR,7'aR,9R…

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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) 5.48 9.55 -43.7 3 3 1 46 412.638 0 ↓

Analogs

4098868
4098868

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3'R,3'aS,6'S,6aS,6bR,7'aS,9R,11aR,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-d (3S,3'R,3'aS,6'S,6aS,6bR,7'aS,9R…

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) 5.48 9.17 -43.21 3 3 1 46 412.638 0 ↓

Parameters Provided:

ring.id = 12053
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 = 12053 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=12053&filter.purchasability=annotated

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