UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44686240
44686240
44686242
44686242

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Popular Name: (1R,8aR)-N-[(3,6-dimethylimidazo[2,1-b]thiazol-5-yl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-am (1R,8aR)-N-[(3,6-dimethylimidazo…

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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) 2.32 8.24 -40.21 2 4 1 34 305.471 3 ↓

Analogs

44686240
44686240
44686242
44686242

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8aR)-N-[(3,6-dimethylimidazo[2,1-b]thiazol-5-yl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-am (1S,8aR)-N-[(3,6-dimethylimidazo…

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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) 2.32 7.98 -42.48 2 4 1 34 305.471 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8aR)-N-[(6-methylimidazo[2,1-b]thiazol-5-yl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1R,8aR)-N-[(6-methylimidazo[2,1…

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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) 2.10 7.9 -40.01 2 4 1 34 291.444 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8aR)-N-[(6-methylimidazo[2,1-b]thiazol-5-yl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1S,8aR)-N-[(6-methylimidazo[2,1…

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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) 2.10 7.72 -42.01 2 4 1 34 291.444 3 ↓

Analogs

44686516
44686516
44686518
44686518

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8aR)-N-[(6-methoxyimidazo[2,1-b]thiazol-5-yl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1R,8aR)-N-[(6-methoxyimidazo[2,…

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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) 2.06 5.51 -38.13 2 5 1 43 307.443 4 ↓

Analogs

44686516
44686516
44686518
44686518

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8aR)-N-[(6-methoxyimidazo[2,1-b]thiazol-5-yl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1S,8aR)-N-[(6-methoxyimidazo[2,…

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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) 2.06 5.33 -40.8 2 5 1 43 307.443 4 ↓

Parameters Provided:

ring.id = 557735
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 = 557735 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=557735&filter.purchasability=annotated

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