UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-methyl-2-[4-oxo-5-(4-quinolylmethylene)-2-thioxo-thiazolidin-3-yl]-butanoic 3-methyl-2-[4-oxo-5-(4-quinolylm…

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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) 2.48 -0.49 -53.08 0 5 -1 75 371.463 4 ↓
Lo Low (pH 4.5-6) 2.48 -0.4 -73.49 1 5 0 76 372.471 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-2-[4-oxo-5-(4-quinolylmethylene)-2-thioxo-thiazolidin-3-yl]-butanoic 3-methyl-2-[4-oxo-5-(4-quinolylm…

Find On: PubMed — Wikipedia — Google

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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) 2.48 -1.17 -50.66 0 5 -1 75 371.463 4 ↓
Lo Low (pH 4.5-6) 2.48 -1.08 -70.5 1 5 0 76 372.471 4 ↓

Analogs

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Popular Name: 4-methylsulfanyl-2-[4-oxo-5-(4-quinolylmethylene)-2-thioxo-thiazolidin-3-yl]-butanoic 4-methylsulfanyl-2-[4-oxo-5-(4-q…

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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) 2.16 -1.57 -54.89 0 5 -1 75 403.53 6 ↓
Lo Low (pH 4.5-6) 2.16 -1.49 -75.99 1 5 0 76 404.538 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methylsulfanyl-2-[4-oxo-5-(4-quinolylmethylene)-2-thioxo-thiazolidin-3-yl]-butanoic 4-methylsulfanyl-2-[4-oxo-5-(4-q…

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) 2.16 -1.57 -54.76 0 5 -1 75 403.53 6 ↓
Lo Low (pH 4.5-6) 2.16 -1.49 -77.05 1 5 0 76 404.538 6 ↓

Parameters Provided:

ring.id = 7099
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 = 7099 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=7099&filter.purchasability=annotated

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