UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12402237
12402237
1424591
1424591
4690225
4690225

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Popular Name: (4R)-2-amino-5'-fluoro-7,7-dimethyl-2',5-dioxo-1-(3-pyridyl)spiro[6,8-dihydroquinoline-4,3'-indoline (4R)-2-amino-5'-fluoro-7,7-dimet…

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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) 1.64 0.89 -21.41 3 7 0 112 429.455 1 ↓
Lo Low (pH 4.5-6) 1.64 1 -73.29 4 7 1 113 430.463 1 ↓

Analogs

12402236
12402236
1424591
1424591

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-5'-fluoro-7,7-dimethyl-2',5-dioxo-1-(3-pyridyl)spiro[6,8-dihydroquinoline-4,3'-indoline (4S)-2-amino-5'-fluoro-7,7-dimet…

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) 1.64 0.82 -19.7 3 7 0 112 429.455 1 ↓
Lo Low (pH 4.5-6) 1.64 0.93 -72.56 4 7 1 113 430.463 1 ↓

Parameters Provided:

ring.id = 100895
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 = 100895 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=100895&filter.purchasability=annotated

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