UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-amino-6-[(1S,3R)-3-methylcyclohexyl]sulfanyl-indolin-2-one 5-amino-6-[(1S,3R)-3-methylcyclo…

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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) 2.84 5.82 -6.35 3 3 0 55 276.405 2 ↓

Analogs

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Popular Name: 5-amino-6-[(1S,3S)-3-methylcyclohexyl]sulfanyl-indolin-2-one 5-amino-6-[(1S,3S)-3-methylcyclo…

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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) 2.84 5.6 -6.39 3 3 0 55 276.405 2 ↓

Analogs

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Popular Name: 5-amino-6-[(1R,3R)-3-methylcyclohexyl]sulfanyl-indolin-2-one 5-amino-6-[(1R,3R)-3-methylcyclo…

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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) 2.84 5.6 -6.4 3 3 0 55 276.405 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-6-[(1R,3S)-3-methylcyclohexyl]sulfanyl-indolin-2-one 5-amino-6-[(1R,3S)-3-methylcyclo…

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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) 2.84 5.82 -6.4 3 3 0 55 276.405 2 ↓

Analogs

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Popular Name: (3R)-3-amino-6-[(1S,3R)-3-methylcyclohexyl]sulfanyl-indolin-2-one (3R)-3-amino-6-[(1S,3R)-3-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) 0.74 4.77 -6.46 3 3 0 55 276.405 2 ↓
Mid Mid (pH 6-8) 0.74 5.08 -47.79 4 3 1 57 277.413 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-amino-6-[(1S,3S)-3-methylcyclohexyl]sulfanyl-indolin-2-one (3R)-3-amino-6-[(1S,3S)-3-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) 0.74 4.55 -6.4 3 3 0 55 276.405 2 ↓
Mid Mid (pH 6-8) 0.74 4.86 -47.91 4 3 1 57 277.413 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-amino-6-[(1R,3R)-3-methylcyclohexyl]sulfanyl-indolin-2-one (3R)-3-amino-6-[(1R,3R)-3-methyl…

Find On: PubMed — Wikipedia — Google

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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) 0.74 4.54 -6.43 3 3 0 55 276.405 2 ↓
Mid Mid (pH 6-8) 0.74 4.86 -47.87 4 3 1 57 277.413 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-amino-6-[(1R,3S)-3-methylcyclohexyl]sulfanyl-indolin-2-one (3R)-3-amino-6-[(1R,3S)-3-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) 0.74 4.77 -6.41 3 3 0 55 276.405 2 ↓
Mid Mid (pH 6-8) 0.74 5.07 -47.76 4 3 1 57 277.413 2 ↓

Analogs

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Popular Name: (3R)-3-(methylamino)-6-[(1S,3R)-3-methylcyclohexyl]sulfanyl-indolin-2-one (3R)-3-(methylamino)-6-[(1S,3R)-…

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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) 2.99 5.57 -6.66 2 3 0 41 290.432 3 ↓
Mid Mid (pH 6-8) 2.99 6.9 -41.92 3 3 1 46 291.44 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(methylamino)-6-[(1S,3S)-3-methylcyclohexyl]sulfanyl-indolin-2-one (3R)-3-(methylamino)-6-[(1S,3S)-…

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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) 2.99 5.35 -6.66 2 3 0 41 290.432 3 ↓
Mid Mid (pH 6-8) 2.99 6.69 -41.95 3 3 1 46 291.44 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(methylamino)-6-[(1R,3R)-3-methylcyclohexyl]sulfanyl-indolin-2-one (3R)-3-(methylamino)-6-[(1R,3R)-…

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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) 2.99 5.35 -6.61 2 3 0 41 290.432 3 ↓
Mid Mid (pH 6-8) 2.99 6.69 -41.96 3 3 1 46 291.44 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(methylamino)-6-[(1R,3S)-3-methylcyclohexyl]sulfanyl-indolin-2-one (3R)-3-(methylamino)-6-[(1R,3S)-…

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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) 2.99 5.57 -6.64 2 3 0 41 290.432 3 ↓
Mid Mid (pH 6-8) 2.99 6.9 -41.82 3 3 1 46 291.44 3 ↓

Analogs

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Popular Name: (3R)-3-(ethylamino)-6-[(1R,3S)-3-methylcyclohexyl]sulfanyl-indolin-2-one (3R)-3-(ethylamino)-6-[(1R,3S)-3…

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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) 3.37 7.97 -40.76 3 3 1 46 305.467 4 ↓
Mid Mid (pH 6-8) 3.37 6.72 -6.13 2 3 0 41 304.459 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(ethylamino)-6-[(1S,3S)-3-methylcyclohexyl]sulfanyl-indolin-2-one (3R)-3-(ethylamino)-6-[(1S,3S)-3…

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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) 3.37 7.74 -40.58 3 3 1 46 305.467 4 ↓
Mid Mid (pH 6-8) 3.37 6.49 -6.05 2 3 0 41 304.459 4 ↓

Parameters Provided:

ring.id = 141225
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 = 141225 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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