UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5R)-5-[(2,4-dichlorophenyl)methyl]-4-hydroxy-3,5-dimethyl-thiophen-2-one (5R)-5-[(2,4-dichlorophenyl)meth…

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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) 4.83 6.42 -16.75 1 2 0 37 303.21 2 ↓
Mid Mid (pH 6-8) 4.01 7.06 -6.35 0 2 0 34 303.21 2 ↓

Analogs

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Popular Name: (5S)-5-[(2,4-dichlorophenyl)methyl]-4-hydroxy-3,5-dimethyl-thiophen-2-one (5S)-5-[(2,4-dichlorophenyl)meth…

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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) 4.83 6.42 -16.95 1 2 0 37 303.21 2 ↓
Mid Mid (pH 6-8) 4.01 7.08 -6.63 0 2 0 34 303.21 2 ↓

Analogs

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Popular Name: (5R)-4-hydroxy-3,5-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]thiophen-2-one (5R)-4-hydroxy-3,5-dimethyl-5-[[…

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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) 4.44 6.66 -16.01 1 2 0 37 302.317 3 ↓
Mid Mid (pH 6-8) 3.63 7.31 -7.11 0 2 0 34 302.317 3 ↓

Analogs

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Popular Name: (5S)-4-hydroxy-3,5-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]thiophen-2-one (5S)-4-hydroxy-3,5-dimethyl-5-[[…

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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) 4.44 6.72 -15.99 1 2 0 37 302.317 3 ↓
Mid Mid (pH 6-8) 3.63 7.37 -6.98 0 2 0 34 302.317 3 ↓

Analogs

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Popular Name: (5R)-5-[(3,4-dichlorophenyl)methyl]-4-hydroxy-3,5-dimethyl-thiophen-2-one (5R)-5-[(3,4-dichlorophenyl)meth…

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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) 4.83 6.7 -14.1 1 2 0 37 303.21 2 ↓
Mid Mid (pH 6-8) 4.01 7.35 -6.58 0 2 0 34 303.21 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-[(3,4-dichlorophenyl)methyl]-4-hydroxy-3,5-dimethyl-thiophen-2-one (5S)-5-[(3,4-dichlorophenyl)meth…

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) 4.83 6.64 -17.75 1 2 0 37 303.21 2 ↓
Mid Mid (pH 6-8) 4.01 7.29 -7.52 0 2 0 34 303.21 2 ↓
Mid Mid (pH 6-8) 3.54 7.35 -35.63 0 2 -1 40 302.202 2 ↓

Parameters Provided:

ring.id = 224022
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 = 224022 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=224022&filter.purchasability=annotated

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