UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[5-[(5-chloro-8-methoxy-2-quinolyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-3-methyl-butanoic 2-[5-[(5-chloro-8-methoxy-2-quin…

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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) 3.27 0.51 -60.97 0 6 -1 84 435.934 5 ↓
Lo Low (pH 4.5-6) 3.27 0.36 -55.33 1 6 0 85 436.942 5 ↓

Analogs

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Popular Name: 2-[5-[(5-chloro-8-methoxy-2-quinolyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-3-methyl-butanoic 2-[5-[(5-chloro-8-methoxy-2-quin…

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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) 3.27 0.33 -60.84 0 6 -1 84 435.934 5 ↓
Lo Low (pH 4.5-6) 3.27 0.02 -57.31 1 6 0 85 436.942 5 ↓

Analogs

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Popular Name: 3-methyl-5-(2-quinolylmethylene)-2-thioxo-thiazolidin-4-one 3-methyl-5-(2-quinolylmethylene)…

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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) 1.97 -1.05 -12.82 0 3 0 34 286.381 1 ↓
Lo Low (pH 4.5-6) 1.97 -1.42 -32.16 1 3 1 36 287.389 1 ↓

Parameters Provided:

ring.id = 7183
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 = 7183 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=7183&filter.purchasability=annotated

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