UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-3-amino-4,6-difluoro-1-(thiazol-5-ylmethyl)indolin-2-one (3R)-3-amino-4,6-difluoro-1-(thi…

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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) -0.54 3.2 -7.75 2 4 0 59 281.287 2 ↓
Lo Low (pH 4.5-6) -0.54 3.5 -44.71 3 4 1 61 282.295 2 ↓

Analogs

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

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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) -0.82 3.93 -7.95 2 4 0 59 295.314 2 ↓
Lo Low (pH 4.5-6) -0.82 4.23 -45.15 3 4 1 61 296.322 2 ↓

Analogs

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

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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) -0.25 4.68 -7.7 2 4 0 59 309.341 3 ↓
Lo Low (pH 4.5-6) -0.25 4.99 -45 3 4 1 61 310.349 3 ↓

Parameters Provided:

ring.id = 154355
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 = 154355 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=154355&filter.purchasability=annotated

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