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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]thiazole-4-carboxamide N-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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) 1.34 4.47 -36.43 2 4 1 46 252.363 2 ↓
Hi High (pH 8-9.5) 1.34 2.22 -7.71 1 4 0 45 251.355 2 ↓

Analogs

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Popular Name: N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]thiazole-4-carboxamide N-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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) 1.34 4.18 -36.17 2 4 1 46 252.363 2 ↓
Hi High (pH 8-9.5) 1.34 2.03 -8.2 1 4 0 45 251.355 2 ↓

Analogs

36996989
36996989
36996990
36996990

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Popular Name: N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-methyl-thiazole-4-carboxamide N-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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) 1.06 5.2 -35.98 2 4 1 46 266.39 2 ↓

Analogs

36996989
36996989
36996990
36996990

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-methyl-thiazole-4-carboxamide N-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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) 1.06 4.91 -35.73 2 4 1 46 266.39 2 ↓

Parameters Provided:

ring.id = 266263
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 = 266263 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=266263&filter.purchasability=annotated

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