UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-1-[4-(2,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenyl-butan-1-one (2S)-1-[4-(2,4-dichlorobenzoyl)-…

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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) 5.32 12.77 -14.99 0 4 0 41 477.457 4 ↓

Analogs

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Popular Name: (2R)-1-[4-(2,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenyl-butan-1-one (2R)-1-[4-(2,4-dichlorobenzoyl)-…

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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) 5.32 12.83 -14.72 0 4 0 41 477.457 4 ↓

Analogs

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Popular Name: (2S)-1-[4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenyl-butan-1-one (2S)-1-[4-(2-fluorobenzoyl)-1-th…

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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) 4.15 11.81 -17.7 0 4 0 41 426.557 4 ↓

Analogs

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Popular Name: (2R)-1-[4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenyl-butan-1-one (2R)-1-[4-(2-fluorobenzoyl)-1-th…

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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) 4.15 11.89 -16.71 0 4 0 41 426.557 4 ↓

Analogs

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Popular Name: 1-[4-(3-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenyl)ethanone 1-[4-(3-bromobenzoyl)-1-thia-4,8…

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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) 3.84 11.52 -12.59 0 4 0 41 477.399 3 ↓

Analogs

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Popular Name: 1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenyl-ethanone 1-[4-(2-methylbenzoyl)-1-thia-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) 3.29 11.51 -12.3 0 4 0 41 394.54 3 ↓

Analogs

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Popular Name: (2R)-2-chloro-1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenyl-ethanone (2R)-2-chloro-1-[4-(2-methylbenz…

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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) 3.68 11.98 -11.93 0 4 0 41 428.985 3 ↓

Analogs

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Popular Name: (2S)-2-chloro-1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenyl-ethanone (2S)-2-chloro-1-[4-(2-methylbenz…

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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) 3.68 11.98 -11.7 0 4 0 41 428.985 3 ↓

Analogs

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Popular Name: 2-(4-fluorophenyl)-1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone 2-(4-fluorophenyl)-1-[4-(3-methy…

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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) 3.48 11.57 -12.89 0 4 0 41 412.53 3 ↓

Parameters Provided:

ring.id = 16511
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 = 16511 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=16511&filter.purchasability=annotated

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