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Popular Name: (3S)-3-amino-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,6-difluoro-indolin-2-one (3S)-3-amino-1-[(3,5-dimethyl-1H…

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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) -0.95 3.1 -8.87 3 5 0 75 292.289 2 ↓
Lo Low (pH 4.5-6) -0.95 3.4 -44.4 4 5 1 77 293.297 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-amino-4,6-difluoro-1-[(1-methylpyrazol-4-yl)methyl]indolin-2-one (3S)-3-amino-4,6-difluoro-1-[(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) -1.33 3.71 -10.51 2 5 0 64 278.262 2 ↓
Lo Low (pH 4.5-6) -1.33 4.02 -44.97 3 5 1 66 279.27 2 ↓

Parameters Provided:

ring.id = 614676
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 = 614676 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=614676&filter.purchasability=annotated

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