UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35017590
35017590

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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) -1.05 4.91 -29.94 2 11 0 137 496.499 6 ↓
Mid Mid (pH 6-8) -1.05 5.54 -66.95 1 11 -1 140 495.491 6 ↓
Lo Low (pH 4.5-6) -1.05 6.61 -70.55 3 11 1 138 497.507 6 ↓

Analogs

35017587
35017587

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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)…

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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) -1.05 4.49 -35.59 2 11 0 137 496.499 6 ↓
Mid Mid (pH 6-8) -1.05 5.1 -78.01 1 11 -1 140 495.491 6 ↓
Lo Low (pH 4.5-6) -1.05 6.19 -70.63 3 11 1 138 497.507 6 ↓

Parameters Provided:

ring.id = 15027
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 = 15027 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=15027&filter.purchasability=annotated

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