UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-ethyl-N-[1-[(2-thioxo-1,3-benzoxazol-3-yl)methyl]-4-piperidyl]methanesulfonamide N-ethyl-N-[1-[(2-thioxo-1,3-benz…

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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) 1.77 6.99 -58.2 1 6 1 60 370.52 5 ↓
Mid Mid (pH 6-8) 1.77 4.72 -21.26 0 6 0 59 369.512 5 ↓

Analogs

42095297
42095297

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Popular Name: 3-[[(3R)-3-ethyl-1-piperidyl]methyl]-5-ethylsulfonyl-1,3-benzoxazole-2-thione 3-[[(3R)-3-ethyl-1-piperidyl]met…

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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) 2.48 8.28 -50.09 1 5 1 57 369.532 5 ↓

Analogs

42095295
42095295

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Popular Name: 3-[[(3S)-3-ethyl-1-piperidyl]methyl]-5-ethylsulfonyl-1,3-benzoxazole-2-thione 3-[[(3S)-3-ethyl-1-piperidyl]met…

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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) 2.48 8.28 -49.98 1 5 1 57 369.532 5 ↓

Parameters Provided:

ring.id = 188826
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 = 188826 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=188826&filter.purchasability=annotated

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