UCSF
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Analogs

38285032
38285032

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Popular Name: 2-methyl-1-[2-(3-pyridyl)ethyl]-6,7-dihydro-5H-indol-4-one 2-methyl-1-[2-(3-pyridyl)ethyl]-…

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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) 1.98 9 -14.5 0 3 0 35 254.333 3 ↓
Lo Low (pH 4.5-6) 1.98 9.47 -51.08 1 3 1 36 255.341 3 ↓

Analogs

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Popular Name: 1-[2-(3-pyridyl)ethyl]-6,7-dihydro-5H-indol-4-one 1-[2-(3-pyridyl)ethyl]-6,7-dihyd…

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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) 1.76 8.49 -14.55 0 3 0 35 240.306 3 ↓
Lo Low (pH 4.5-6) 1.76 8.96 -50.24 1 3 1 36 241.314 3 ↓

Analogs

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Popular Name: 2,6,6-trimethyl-1-[2-(3-pyridyl)ethyl]-5,7-dihydroindol-4-one 2,6,6-trimethyl-1-[2-(3-pyridyl)…

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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) 2.87 9.92 -13.94 0 3 0 35 282.387 3 ↓
Lo Low (pH 4.5-6) 2.87 10.39 -51.15 1 3 1 36 283.395 3 ↓

Analogs

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Popular Name: 6,6-dimethyl-1-[2-(3-pyridyl)ethyl]-5,7-dihydroindol-4-one 6,6-dimethyl-1-[2-(3-pyridyl)eth…

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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) 2.65 9.41 -13.32 0 3 0 35 268.36 3 ↓
Lo Low (pH 4.5-6) 2.65 9.88 -52.04 1 3 1 36 269.368 3 ↓

Parameters Provided:

ring.id = 571482
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 = 571482 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=571482&filter.purchasability=annotated

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