UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-(4-fluorophenyl)-N-[2-[(5S)-2-methyl-3-oxo-2,7-diazaspiro[4.4]nonan-7-yl]-6-quinolyl]pyrimidine-2- 5-(4-fluorophenyl)-N-[2-[(5S)-2-…

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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) 3.22 10.81 -21.41 1 8 0 91 496.546 4 ↓
Lo Low (pH 4.5-6) 3.22 11.24 -46.32 2 8 1 93 497.554 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-fluorophenyl)-N-[2-[(5R)-2-methyl-3-oxo-2,7-diazaspiro[4.4]nonan-7-yl]-6-quinolyl]pyrimidine-2- 5-(4-fluorophenyl)-N-[2-[(5R)-2-…

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) 3.22 10.83 -23.57 1 8 0 91 496.546 4 ↓
Lo Low (pH 4.5-6) 3.22 11.25 -45.22 2 8 1 93 497.554 4 ↓

Parameters Provided:

ring.id = 14342
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 = 14342 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=14342&filter.purchasability=annotated

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