UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[4-[(1S,6E)-4,4-dimethyl-2-oxo-6-propylimino-cyclohexyl]-4-oxo-butyl]isoindoline-1,3-dione 2-[4-[(1S,6E)-4,4-dimethyl-2-oxo…

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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) 3.15 9.04 -22.77 0 6 0 86 396.487 7 ↓

Analogs

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Popular Name: 2-[4-[(1R,6E)-4,4-dimethyl-2-oxo-6-propylimino-cyclohexyl]-4-oxo-butyl]isoindoline-1,3-dione 2-[4-[(1R,6E)-4,4-dimethyl-2-oxo…

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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) 3.15 9.07 -13.23 0 6 0 86 396.487 7 ↓

Analogs

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Popular Name: 2-[4-[(1R,2E)-2-isopropylimino-4,4-dimethyl-6-oxo-cyclohexyl]-4-oxo-butyl]isoindoline-1,3-dione 2-[4-[(1R,2E)-2-isopropylimino-4…

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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) 2.95 9.13 -13.19 0 6 0 86 396.487 6 ↓

Analogs

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Popular Name: 2-[4-[(1R,2E)-4,4-dimethyl-2-methylimino-6-oxo-cyclohexyl]-4-oxo-butyl]isoindoline-1,3-dione 2-[4-[(1R,2E)-4,4-dimethyl-2-met…

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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) 2.27 8.24 -21.74 0 6 0 86 368.433 5 ↓
Hi High (pH 8-9.5) 2.86 6.13 -51.53 0 6 -1 92 367.425 5 ↓

Analogs

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Popular Name: 2-[4-[(1S,2E)-4,4-dimethyl-2-methylimino-6-oxo-cyclohexyl]-4-oxo-butyl]isoindoline-1,3-dione 2-[4-[(1S,2E)-4,4-dimethyl-2-met…

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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) 2.27 8.21 -21.96 0 6 0 86 368.433 5 ↓

Analogs

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Popular Name: 2-[4-[(1R,2E)-2-allylimino-4,4-dimethyl-6-oxo-cyclohexyl]-4-oxo-butyl]isoindoline-1,3-dione 2-[4-[(1R,2E)-2-allylimino-4,4-d…

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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) 2.92 9.68 -21.41 0 6 0 86 394.471 7 ↓
Hi High (pH 8-9.5) 3.50 7.58 -51.9 0 6 -1 92 393.463 7 ↓
Mid Mid (pH 6-8) 2.92 8.86 -13.11 0 6 0 86 394.471 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1S,2E)-2-allylimino-4,4-dimethyl-6-oxo-cyclohexyl]-4-oxo-butyl]isoindoline-1,3-dione 2-[4-[(1S,2E)-2-allylimino-4,4-d…

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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) 2.92 8.82 -23.2 0 6 0 86 394.471 7 ↓

Analogs

12419733
12419733

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Popular Name: 2-[4-[(1S,2E)-2-butylimino-4,4-dimethyl-6-oxo-cyclohexyl]-4-oxo-butyl]isoindoline-1,3-dione 2-[4-[(1S,2E)-2-butylimino-4,4-d…

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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) 3.71 9.82 -22.66 0 6 0 86 410.514 8 ↓

Analogs

12419733
12419733

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Popular Name: 2-[4-[(1R,2E)-2-butylimino-4,4-dimethyl-6-oxo-cyclohexyl]-4-oxo-butyl]isoindoline-1,3-dione 2-[4-[(1R,2E)-2-butylimino-4,4-d…

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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) 3.71 9.85 -13.18 0 6 0 86 410.514 8 ↓

Analogs

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Popular Name: 2-[4-[(1S,2E)-2-[(1S)-1-(hydroxymethyl)propyl]imino-4,4-dimethyl-6-oxo-cyclohexyl]-4-oxo-butyl]isoin 2-[4-[(1S,2E)-2-[(1S)-1-(hydroxy…

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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) 2.51 7.33 -24.33 1 7 0 106 426.513 8 ↓
Hi High (pH 8-9.5) 3.09 5.34 -53.74 1 7 -1 112 425.505 8 ↓

Analogs

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Popular Name: 2-[4-[(1R,2E)-2-[(1S)-1-(hydroxymethyl)propyl]imino-4,4-dimethyl-6-oxo-cyclohexyl]-4-oxo-butyl]isoin 2-[4-[(1R,2E)-2-[(1S)-1-(hydroxy…

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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) 2.51 6.59 -15.45 1 7 0 106 426.513 8 ↓

Analogs

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Popular Name: 2-[4-[(1S,2E)-2-[(1R)-1-(hydroxymethyl)propyl]imino-4,4-dimethyl-6-oxo-cyclohexyl]-4-oxo-butyl]isoin 2-[4-[(1S,2E)-2-[(1R)-1-(hydroxy…

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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) 2.51 7.41 -24.92 1 7 0 106 426.513 8 ↓
Hi High (pH 8-9.5) 3.09 5.39 -51.14 1 7 -1 112 425.505 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1R,2E)-2-[(1R)-1-(hydroxymethyl)propyl]imino-4,4-dimethyl-6-oxo-cyclohexyl]-4-oxo-butyl]isoin 2-[4-[(1R,2E)-2-[(1R)-1-(hydroxy…

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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) 2.51 6.68 -15.45 1 7 0 106 426.513 8 ↓

Analogs

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Popular Name: 2-[[(2S)-2-[4-(1,3-dioxoisoindolin-2-yl)butanoyl]-5,5-dimethyl-3-oxo-cyclohexylidene]amino]acetic 2-[[(2S)-2-[4-(1,3-dioxoisoindol…

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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) 0.61 8.36 -35.86 0 8 0 126 411.434 7 ↓
Lo Low (pH 4.5-6) 0.61 9.37 -41.99 1 8 0 127 412.442 7 ↓

Analogs

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Popular Name: 2-[4-[(1R,2E)-2-(2-hydroxyethylimino)-4,4-dimethyl-6-oxo-cyclohexyl]-4-oxo-butyl]isoindoline-1,3-dio 2-[4-[(1R,2E)-2-(2-hydroxyethyli…

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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) 1.64 4.97 -16.03 1 7 0 106 398.459 7 ↓
Hi High (pH 8-9.5) 2.22 3.73 -53.41 1 7 -1 112 397.451 7 ↓

Analogs

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Popular Name: 2-[4-[(1S,2E)-2-(2-hydroxyethylimino)-4,4-dimethyl-6-oxo-cyclohexyl]-4-oxo-butyl]isoindoline-1,3-dio 2-[4-[(1S,2E)-2-(2-hydroxyethyli…

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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) 1.64 4.94 -26.77 1 7 0 106 398.459 7 ↓

Analogs

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Popular Name: 6-[[2-[4-(1,3-dioxoisoindolin-2-yl)butanoyl]-5,5-dimethyl-3-oxo-1-cyclohexenyl]amino]hexanoic 6-[[2-[4-(1,3-dioxoisoindolin-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) 3.07 -1.07 -64.59 0 8 -1 126 467.542 11 ↓
Mid Mid (pH 6-8) 3.07 0.66 -73.45 1 8 0 127 468.55 11 ↓

Parameters Provided:

ring.id = 56704
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 = 56704 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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