UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12402201
12402201

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Popular Name: N-[(3R)-6,6-dimethyl-2,4-dioxo-1-(3-pyridylmethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]pyridin N-[(3R)-6,6-dimethyl-2,4-dioxo-1…

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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) 1.50 1.54 -27.23 1 7 0 92 458.44 5 ↓
Lo Low (pH 4.5-6) 1.50 1.65 -58.96 2 7 1 94 459.448 5 ↓

Analogs

12402200
12402200

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Popular Name: N-[(3S)-6,6-dimethyl-2,4-dioxo-1-(3-pyridylmethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]pyridin N-[(3S)-6,6-dimethyl-2,4-dioxo-1…

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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) 1.50 1.54 -29.73 1 7 0 92 458.44 5 ↓
Lo Low (pH 4.5-6) 1.50 1.65 -58.09 2 7 1 94 459.448 5 ↓

Parameters Provided:

ring.id = 100854
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 = 100854 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=100854&filter.purchasability=annotated

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