UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44687404
44687404
44687406
44687406
44687408
44687408
44687410
44687410
45654456
45654456

Draw Identity 99% 90% 80% 70%

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

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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) 4.41 9.53 -30.92 2 2 1 16 305.511 4 ↓
Lo Low (pH 4.5-6) 4.41 8.5 -34.27 2 2 1 20 305.511 4 ↓
Lo Low (pH 4.5-6) 4.41 10.75 -110.8 3 2 2 21 306.519 4 ↓

Analogs

44687404
44687404
44687406
44687406
44687408
44687408
44687410
44687410
45654456
45654456

Draw Identity 99% 90% 80% 70%

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

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) 4.41 9.72 -30.75 2 2 1 16 305.511 4 ↓
Lo Low (pH 4.5-6) 4.41 8.53 -33.38 2 2 1 20 305.511 4 ↓
Lo Low (pH 4.5-6) 4.41 10.79 -109.43 3 2 2 21 306.519 4 ↓

Analogs

44687404
44687404
44687406
44687406
44687408
44687408
44687410
44687410
45654456
45654456

Draw Identity 99% 90% 80% 70%

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

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) 4.41 9.57 -32.75 2 2 1 16 305.511 4 ↓
Lo Low (pH 4.5-6) 4.41 8.33 -37.15 2 2 1 20 305.511 4 ↓
Lo Low (pH 4.5-6) 4.41 10.59 -107.99 3 2 2 21 306.519 4 ↓

Analogs

44687404
44687404
44687406
44687406
44687408
44687408
44687410
44687410
45654456
45654456

Draw Identity 99% 90% 80% 70%

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

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) 4.41 9.68 -30.56 2 2 1 16 305.511 4 ↓
Lo Low (pH 4.5-6) 4.41 8.15 -34.96 2 2 1 20 305.511 4 ↓
Lo Low (pH 4.5-6) 4.41 10.41 -108.76 3 2 2 21 306.519 4 ↓

Parameters Provided:

ring.id = 557778
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 = 557778 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=557778&filter.purchasability=annotated

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