UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-5-(4-acetylpiperazin-1-yl)sulfonyl-3-methyl-indolin-2-one (3R)-5-(4-acetylpiperazin-1-yl)s…

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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) -0.02 2.37 -17.97 1 7 0 87 337.401 2 ↓

Analogs

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Popular Name: 1-ethyl-3,3-dimethyl-5-(4-methylpiperazin-1-yl)sulfonyl-indolin-2-one 1-ethyl-3,3-dimethyl-5-(4-methyl…

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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) 1.88 4.37 -11.2 0 6 0 61 351.472 3 ↓
Mid Mid (pH 6-8) 1.88 6.72 -51.65 1 6 1 62 352.48 3 ↓

Analogs

15822393
15822393

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Popular Name: 1,3,3-trimethyl-5-(4-methylpiperazin-1-yl)sulfonyl-indolin-2-one 1,3,3-trimethyl-5-(4-methylpiper…

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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) 1.51 3.42 -11.33 0 6 0 61 337.445 2 ↓

Analogs

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Popular Name: 5-[(2S,6R)-2,6-dimethylpiperazin-1-yl]sulfonylindolin-2-one 5-[(2S,6R)-2,6-dimethylpiperazin…

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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) 0.35 1.9 -54.46 3 6 1 83 310.399 2 ↓
Mid Mid (pH 6-8) 0.35 0.53 -10.54 2 6 0 79 309.391 2 ↓

Analogs

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Popular Name: 5-[(2S,6S)-2,6-dimethylpiperazin-1-yl]sulfonylindolin-2-one 5-[(2S,6S)-2,6-dimethylpiperazin…

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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) 0.35 1.79 -53.53 3 6 1 83 310.399 2 ↓
Mid Mid (pH 6-8) 0.35 0.46 -11.36 2 6 0 79 309.391 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2R,6R)-2,6-dimethylpiperazin-1-yl]sulfonylindolin-2-one 5-[(2R,6R)-2,6-dimethylpiperazin…

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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) 0.35 1.79 -53.47 3 6 1 83 310.399 2 ↓
Mid Mid (pH 6-8) 0.35 0.44 -11.39 2 6 0 79 309.391 2 ↓

Parameters Provided:

ring.id = 60787
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 = 60787 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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