UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-3-amino-1-(cyclopropylmethyl)-4,6-difluoro-indolin-2-one (3R)-3-amino-1-(cyclopropylmethy…

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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) -0.24 4.46 -5.17 2 3 0 46 238.237 2 ↓
Mid Mid (pH 6-8) -0.23 4.76 -42.03 3 3 1 48 239.245 2 ↓

Analogs

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Popular Name: (3S)-3-amino-4,6-difluoro-1-[(1S)-1-(1-methylcyclopropyl)ethyl]indolin-2-one (3S)-3-amino-4,6-difluoro-1-[(1S…

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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) 0.05 5.29 -3.98 2 3 0 46 266.291 2 ↓
Mid Mid (pH 6-8) 0.05 5.76 -41.56 3 3 1 48 267.299 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-amino-4,6-difluoro-1-[(1R)-1-(1-methylcyclopropyl)ethyl]indolin-2-one (3S)-3-amino-4,6-difluoro-1-[(1R…

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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) 0.05 5.46 -4.17 2 3 0 46 266.291 2 ↓
Mid Mid (pH 6-8) 0.05 5.76 -41.46 3 3 1 48 267.299 2 ↓

Parameters Provided:

ring.id = 588366
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 = 588366 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=588366&filter.purchasability=annotated

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