UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42444890
42444890
42444892
42444892
42444894
42444894

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2R,4R)-4-methoxypyrrolidin-2-yl]methyl]-1,4-thiazepane 4-[[(2R,4R)-4-methoxypyrrolidin-…

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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) 0.88 3.97 -34.86 2 3 1 26 231.385 3 ↓
Mid Mid (pH 6-8) 0.88 5.3 -119.12 3 3 2 30 232.393 3 ↓
Mid Mid (pH 6-8) 0.88 3.56 -38.27 2 3 1 29 231.385 3 ↓

Analogs

42444892
42444892
42444894
42444894
42444888
42444888

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2R,4S)-4-methoxypyrrolidin-2-yl]methyl]-1,4-thiazepane 4-[[(2R,4S)-4-methoxypyrrolidin-…

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) 0.88 3.94 -36.44 2 3 1 26 231.385 3 ↓
Mid Mid (pH 6-8) 0.88 5.3 -120.88 3 3 2 30 232.393 3 ↓
Mid Mid (pH 6-8) 0.88 3.61 -39.03 2 3 1 29 231.385 3 ↓

Analogs

42444894
42444894
42444888
42444888
42444890
42444890

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2S,4R)-4-methoxypyrrolidin-2-yl]methyl]-1,4-thiazepane 4-[[(2S,4R)-4-methoxypyrrolidin-…

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) 0.88 3.93 -34.81 2 3 1 26 231.385 3 ↓
Mid Mid (pH 6-8) 0.88 5.26 -120 3 3 2 30 232.393 3 ↓
Mid Mid (pH 6-8) 0.88 3.53 -38.92 2 3 1 29 231.385 3 ↓

Analogs

42444888
42444888
42444890
42444890
42444892
42444892

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methyl]-1,4-thiazepane 4-[[(2S,4S)-4-methoxypyrrolidin-…

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) 0.88 4.01 -35.59 2 3 1 26 231.385 3 ↓
Mid Mid (pH 6-8) 0.88 5.25 -119.32 3 3 2 30 232.393 3 ↓
Mid Mid (pH 6-8) 0.88 3.1 -39.13 2 3 1 29 231.385 3 ↓

Parameters Provided:

ring.id = 618815
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 = 618815 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=618815&filter.purchasability=annotated

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