UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44687066
44687066
44687068
44687068

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8aR)-N-[[4-(2-thienyl)-2-thienyl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1R,8aR)-N-[[4-(2-thienyl)-2-thi…

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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) 3.95 9.5 -32.41 2 2 1 16 319.519 4 ↓
Lo Low (pH 4.5-6) 3.95 8.51 -40.17 2 2 1 20 319.519 4 ↓
Lo Low (pH 4.5-6) 3.95 10.76 -113.76 3 2 2 21 320.527 4 ↓

Analogs

44687066
44687066
44687068
44687068

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8aR)-N-[[4-(2-thienyl)-2-thienyl]methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1S,8aR)-N-[[4-(2-thienyl)-2-thi…

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) 3.95 9.31 -33.69 2 2 1 16 319.519 4 ↓
Lo Low (pH 4.5-6) 3.95 8.2 -42.12 2 2 1 20 319.519 4 ↓
Lo Low (pH 4.5-6) 3.95 10.46 -113.25 3 2 2 21 320.527 4 ↓

Parameters Provided:

ring.id = 557773
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 = 557773 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=557773&filter.purchasability=annotated

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