UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (6S)-5-[(4-chlorophenyl)methyl]-6-(cyclohexylmethyl)-1,4,5-oxathiazepane (6S)-5-[(4-chlorophenyl)methyl]-…

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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) 4.37 7.8 -9.52 0 4 0 47 371.93 4 ↓

Analogs

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Popular Name: (6S)-5-[(3-chlorophenyl)methyl]-6-(cyclohexylmethyl)-1,4,5-oxathiazepane (6S)-5-[(3-chlorophenyl)methyl]-…

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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) 4.35 7.8 -10.99 0 4 0 47 371.93 4 ↓

Analogs

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Popular Name: (6S)-6-(cyclohexylmethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane (6S)-6-(cyclohexylmethyl)-5-[[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) 4.56 8.28 -12.35 0 4 0 47 405.482 5 ↓

Analogs

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Popular Name: (6S)-6-(cyclohexylmethyl)-5-(o-tolylmethyl)-1,4,5-oxathiazepane (6S)-6-(cyclohexylmethyl)-5-(o-t…

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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) 4.09 7.56 -10.7 0 4 0 47 351.512 4 ↓

Analogs

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Popular Name: (6S)-6-(cyclohexylmethyl)-5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazepane (6S)-6-(cyclohexylmethyl)-5-[(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) 3.83 7.35 -12.02 0 4 0 47 355.475 4 ↓

Analogs

15937342
15937342

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Popular Name: (6S)-5-benzyl-6-(cyclohexylmethyl)-1,4,5-oxathiazepane (6S)-5-benzyl-6-(cyclohexylmethy…

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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) 3.69 7.28 -9.41 0 4 0 47 337.485 4 ↓

Analogs

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Popular Name: (6S)-6-(cyclohexylmethyl)-5-[(2-fluorophenyl)methyl]-1,4,5-oxathiazepane (6S)-6-(cyclohexylmethyl)-5-[(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) 3.81 7.1 -7.76 0 4 0 47 355.475 4 ↓

Analogs

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Popular Name: (6S)-6-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazepane (6S)-6-(cyclohexylmethyl)-5-[(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) 3.85 7.35 -10.1 0 4 0 47 355.475 4 ↓

Analogs

15937278
15937278

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Popular Name: (6S)-6-(cyclohexylmethyl)-5-(p-tolylmethyl)-1,4,5-oxathiazepane (6S)-6-(cyclohexylmethyl)-5-(p-t…

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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) 4.14 7.96 -9.38 0 4 0 47 351.512 4 ↓

Analogs

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Popular Name: (6S)-5-[(2-bromophenyl)methyl]-6-(cyclohexylmethyl)-1,4,5-oxathiazepane (6S)-5-[(2-bromophenyl)methyl]-6…

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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) 4.45 7.7 -11.88 0 4 0 47 416.381 4 ↓

Parameters Provided:

ring.id = 253710
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 = 253710 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=253710&filter.purchasability=annotated

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