UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3R)-3-(2-methylimidazol-1-yl)-1-piperidyl]methanone [(2R)-2,3-dihydro-1,4-benzoxathi…

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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) 1.74 10.58 -37.53 1 5 1 49 344.46 2 ↓
Mid Mid (pH 6-8) 1.74 10.1 -15.94 0 5 0 47 343.452 2 ↓

Analogs

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Popular Name: [(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)-1-piperidyl]methanone [(2R)-2,3-dihydro-1,4-benzoxathi…

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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) 1.74 10.61 -41.18 1 5 1 49 344.46 2 ↓
Mid Mid (pH 6-8) 1.74 10.13 -13.9 0 5 0 47 343.452 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3R)-3-(2-methylimidazol-1-yl)-1-piperidyl]methanone [(2S)-2,3-dihydro-1,4-benzoxathi…

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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) 1.74 10.61 -41.28 1 5 1 49 344.46 2 ↓
Mid Mid (pH 6-8) 1.74 10.13 -13.78 0 5 0 47 343.452 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)-1-piperidyl]methanone [(2S)-2,3-dihydro-1,4-benzoxathi…

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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) 1.74 10.58 -37.51 1 5 1 49 344.46 2 ↓
Mid Mid (pH 6-8) 1.74 10.1 -16 0 5 0 47 343.452 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3S)-3-imidazol-1-yl-1-piperidyl]methanone [(2R)-2,3-dihydro-1,4-benzoxathi…

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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) 1.65 10.87 -40.49 1 5 1 49 330.433 2 ↓
Mid Mid (pH 6-8) 1.65 10.17 -15.29 0 5 0 47 329.425 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3S)-3-imidazol-1-yl-1-piperidyl]methanone [(2S)-2,3-dihydro-1,4-benzoxathi…

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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) 1.65 10.85 -40.45 1 5 1 49 330.433 2 ↓
Mid Mid (pH 6-8) 1.65 10.14 -15.5 0 5 0 47 329.425 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3R)-3-imidazol-1-yl-1-piperidyl]methanone [(2R)-2,3-dihydro-1,4-benzoxathi…

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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) 1.65 10.87 -40.5 1 5 1 49 330.433 2 ↓
Mid Mid (pH 6-8) 1.65 10.16 -15.53 0 5 0 47 329.425 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3R)-3-imidazol-1-yl-1-piperidyl]methanone [(2S)-2,3-dihydro-1,4-benzoxathi…

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) 1.65 10.85 -40.88 1 5 1 49 330.433 2 ↓
Mid Mid (pH 6-8) 1.65 10.15 -15.38 0 5 0 47 329.425 2 ↓

Parameters Provided:

ring.id = 465140
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 = 465140 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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