UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2-benzylsulfanyl-3-pyridyl)-(4-hydroxy-1-piperidyl)methanone (2-benzylsulfanyl-3-pyridyl)-(4-…

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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) 1.18 6.4 -14.54 1 4 0 53 328.437 4 ↓

Analogs

41612313
41612313
41612315
41612315
41612920
41612920
41612922
41612922

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Popular Name: (2-benzylsulfanyl-3-pyridyl)-[(2R)-2-ethyl-1-piperidyl]methanone (2-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) 3.92 10.89 -11.48 0 3 0 33 340.492 5 ↓

Analogs

41612313
41612313
41612315
41612315
41612920
41612920
41612922
41612922

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Popular Name: (2-benzylsulfanyl-3-pyridyl)-[(2S)-2-ethyl-1-piperidyl]methanone (2-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) 3.92 10.88 -11.69 0 3 0 33 340.492 5 ↓

Analogs

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Popular Name: (2-benzylsulfanyl-3-pyridyl)-[(3S)-3-hydroxy-1-piperidyl]methanone (2-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) 1.91 6.38 -12.89 1 4 0 53 328.437 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-benzylsulfanyl-3-pyridyl)-[(3R)-3-hydroxy-1-piperidyl]methanone (2-benzylsulfanyl-3-pyridyl)-[(3…

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) 1.91 6.4 -12.57 1 4 0 53 328.437 4 ↓

Parameters Provided:

ring.id = 445926
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 = 445926 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=445926&filter.purchasability=annotated

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