UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35017585
35017585

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Popular Name: N-[[(2Z,9S)-2-[[(4-fluorophenyl)methylamino]-hydroxy-methylene]-8-methyl-3,4-dioxo-7,9-dihydro-6H-py N-[[(2Z,9S)-2-[[(4-fluorophenyl)…

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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) 0.36 3.96 -12.47 2 10 0 124 480.5 6 ↓
Mid Mid (pH 6-8) 0.36 4.59 -51.57 1 10 -1 127 479.492 6 ↓
Lo Low (pH 4.5-6) 0.36 5.66 -44.97 3 10 1 126 481.508 6 ↓

Analogs

35017583
35017583

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2Z,9R)-2-[[(4-fluorophenyl)methylamino]-hydroxy-methylene]-8-methyl-3,4-dioxo-7,9-dihydro-6H-py N-[[(2Z,9R)-2-[[(4-fluorophenyl)…

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) 0.36 3.86 -13.17 2 10 0 124 480.5 6 ↓
Mid Mid (pH 6-8) 0.36 4.48 -54.4 1 10 -1 127 479.492 6 ↓
Lo Low (pH 4.5-6) 0.36 5.55 -44.43 3 10 1 126 481.508 6 ↓

Parameters Provided:

ring.id = 15025
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 = 15025 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=15025&filter.purchasability=annotated

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