UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44687217
44687217
44687219
44687219
44687221
44687221
44687223
44687223

Draw Identity 99% 90% 80% 70%

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

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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) 3.03 8.89 -33.65 2 2 1 16 289.468 2 ↓
Mid Mid (pH 6-8) 3.03 7.87 -37.24 2 2 1 20 289.468 2 ↓
Lo Low (pH 4.5-6) 3.03 10.12 -114.58 3 2 2 21 290.476 2 ↓

Analogs

44687217
44687217
44687219
44687219
44687221
44687221
44687223
44687223

Draw Identity 99% 90% 80% 70%

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

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) 3.03 9.58 -34.42 2 2 1 16 289.468 2 ↓
Mid Mid (pH 6-8) 3.03 8.06 -36.57 2 2 1 20 289.468 2 ↓
Lo Low (pH 4.5-6) 3.03 10.32 -115.3 3 2 2 21 290.476 2 ↓

Analogs

44687217
44687217
44687219
44687219
44687221
44687221
44687223
44687223

Draw Identity 99% 90% 80% 70%

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

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) 3.03 8.81 -33.83 2 2 1 16 289.468 2 ↓
Mid Mid (pH 6-8) 3.03 7.77 -39.52 2 2 1 20 289.468 2 ↓
Lo Low (pH 4.5-6) 3.03 10.03 -114.65 3 2 2 21 290.476 2 ↓

Analogs

44687217
44687217
44687219
44687219
44687221
44687221
44687223
44687223

Draw Identity 99% 90% 80% 70%

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

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) 3.03 9.25 -34.93 2 2 1 16 289.468 2 ↓
Mid Mid (pH 6-8) 3.03 7.61 -40.02 2 2 1 20 289.468 2 ↓
Lo Low (pH 4.5-6) 3.03 9.86 -114.87 3 2 2 21 290.476 2 ↓

Parameters Provided:

ring.id = 557779
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 = 557779 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=557779&filter.purchasability=annotated

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