UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-indazol-1-yl-ethanone 1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-o…

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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) 2.95 8.55 -14.11 0 4 0 38 283.375 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-indazol-1-yl-ethanone 1-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-o…

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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) 2.95 8.57 -13.43 0 4 0 38 283.375 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-indazol-1-yl-ethanone 1-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-o…

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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) 2.95 8.57 -13.3 0 4 0 38 283.375 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-indazol-1-yl-ethanone 1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-o…

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) 2.95 8.54 -14.08 0 4 0 38 283.375 2 ↓

Parameters Provided:

ring.id = 434241
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 = 434241 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=434241&filter.purchasability=annotated

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