UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: butanoic acid, 4-[[[[3-[[methyl(phenylmethyl)amino]carbonyl]phenyl]amino]thioxomethyl]amino]-4-oxo-, 2-phenylethyl ester butanoic acid, 4-[[[[3-[[methyl(…

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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) 2.91 14.61 -30.73 2 7 0 88 503.624 13 ↓

Analogs

14566311
14566311

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Popular Name: butanoic acid, 4-oxo-4-[[[[3-[[(1-phenylethyl)amino]carbonyl]phenyl]amino]thioxomethyl]amino]-, 2-phenylethyl ester butanoic acid, 4-oxo-4-[[[[3-[[(…

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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) 3.70 13.78 -22.31 3 7 0 97 503.624 13 ↓

Analogs

14566309
14566309

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Popular Name: butanoic acid, 4-oxo-4-[[[[3-[[(1-phenylethyl)amino]carbonyl]phenyl]amino]thioxomethyl]amino]-, 2-phenylethyl ester butanoic acid, 4-oxo-4-[[[[3-[[(…

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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) 3.70 13.78 -30.12 3 7 0 97 503.624 13 ↓

Parameters Provided:

ring.id = 247650
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 = 247650 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=247650&filter.purchasability=annotated

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