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Analogs

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Popular Name: 2-methyl-1-[2-(2-pyridyl)ethyl]-6,7-dihydro-5H-indol-4-one 2-methyl-1-[2-(2-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) 2.05 9 -11.8 0 3 0 35 254.333 3 ↓
Lo Low (pH 4.5-6) 2.05 9.36 -50.11 1 3 1 36 255.341 3 ↓

Analogs

1719363
1719363
1719179
1719179

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Popular Name: 1-[2-(2-pyridyl)ethyl]-6,7-dihydro-5H-indol-4-one 1-[2-(2-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) 1.83 8.49 -12.91 0 3 0 35 240.306 3 ↓
Lo Low (pH 4.5-6) 1.83 8.85 -50.48 1 3 1 36 241.314 3 ↓

Analogs

2190702
2190702
2190703
2190703
2582293
2582293

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Popular Name: 2,6,6-trimethyl-1-[2-(2-pyridyl)ethyl]-5,7-dihydroindol-4-one 2,6,6-trimethyl-1-[2-(2-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) 2.94 9.93 -11.17 0 3 0 35 282.387 3 ↓
Lo Low (pH 4.5-6) 2.94 10.28 -50.25 1 3 1 36 283.395 3 ↓

Analogs

1719180
1719180
2190702
2190702
2190703
2190703

Draw Identity 99% 90% 80% 70%

Popular Name: 6,6-dimethyl-1-[2-(2-pyridyl)ethyl]-5,7-dihydroindol-4-one 6,6-dimethyl-1-[2-(2-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) 2.71 9.42 -12.32 0 3 0 35 268.36 3 ↓
Lo Low (pH 4.5-6) 2.71 9.77 -50.81 1 3 1 36 269.368 3 ↓

Parameters Provided:

ring.id = 571369
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 = 571369 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=571369&filter.purchasability=annotated

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