UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

38568361
38568361

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Popular Name: (4R)-4-[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carbonyl]-1-phenyl-pyrrolidin-2 (4R)-4-[4-(4-chlorophenyl)sulfon…

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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) 2.66 7.72 -19.14 0 8 0 87 504.008 4 ↓

Analogs

38568360
38568360

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Popular Name: (4S)-4-[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carbonyl]-1-phenyl-pyrrolidin-2 (4S)-4-[4-(4-chlorophenyl)sulfon…

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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) 2.66 7.83 -25.67 0 8 0 87 504.008 4 ↓

Analogs

38568373
38568373

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Popular Name: (4R)-4-[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carbonyl]-1-(p-tolyl)pyrrolidin (4R)-4-[4-(4-chlorophenyl)sulfon…

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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) 3.11 8.4 -19.09 0 8 0 87 518.035 4 ↓

Analogs

38568372
38568372

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Popular Name: (4S)-4-[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carbonyl]-1-(p-tolyl)pyrrolidin (4S)-4-[4-(4-chlorophenyl)sulfon…

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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) 3.11 8.37 -19.89 0 8 0 87 518.035 4 ↓

Analogs

38568376
38568376

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Popular Name: (4R)-4-[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carbonyl]-1-(4-fluorophenyl)pyr (4R)-4-[4-(4-chlorophenyl)sulfon…

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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) 2.82 7.79 -18.8 0 8 0 87 521.998 4 ↓

Analogs

38568375
38568375

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Popular Name: (4S)-4-[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carbonyl]-1-(4-fluorophenyl)pyr (4S)-4-[4-(4-chlorophenyl)sulfon…

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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) 2.82 7.77 -19.19 0 8 0 87 521.998 4 ↓

Parameters Provided:

ring.id = 590662
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 = 590662 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=590662&filter.purchasability=annotated

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