UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42760545
42760545
42760559
42760559
32907410
32907410

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Popular Name: (6-benzylsulfanyl-3-pyridyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone (6-benzylsulfanyl-3-pyridyl)-[(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) 2.94 9.53 -8.88 0 3 0 33 312.438 4 ↓

Analogs

42760545
42760545
42760559
42760559
32907410
32907410

Draw Identity 99% 90% 80% 70%

Popular Name: (6-benzylsulfanyl-3-pyridyl)-[(2S)-2-methylpyrrolidin-1-yl]methanone (6-benzylsulfanyl-3-pyridyl)-[(2…

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) 2.94 9.51 -8.75 0 3 0 33 312.438 4 ↓

Analogs

42760545
42760545

Draw Identity 99% 90% 80% 70%

Popular Name: (6-benzylsulfanyl-3-pyridyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (6-benzylsulfanyl-3-pyridyl)-[(3…

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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) 1.69 5.47 -12.28 1 4 0 53 314.41 4 ↓

Analogs

42760545
42760545
42760559
42760559
42760738
42760738
58014356
58014356
32907410
32907410

Draw Identity 99% 90% 80% 70%

Popular Name: (6-benzylsulfanyl-3-pyridyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (6-benzylsulfanyl-3-pyridyl)-[(2…

Find On: PubMed — Wikipedia — Google

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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) 1.96 7.92 -12.74 1 4 0 53 328.437 5 ↓

Parameters Provided:

ring.id = 129643
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 = 129643 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=129643&filter.purchasability=annotated

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