UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

18031060
18031060
18125323
18125323
33893513
33893513
33893515
33893515
33893524
33893524

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Popular Name: (3S,3aR,6aR)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-dione (3S,3aR,6aR)-2,3-diphenyl-3a,6a-…

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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 3.18 -41.09 0 5 -1 65 293.302 2 ↓
Lo Low (pH 4.5-6) 2.09 4.96 -11.48 1 5 0 59 294.31 2 ↓

Analogs

18228670
18228670
33893485
33893485
33893487
33893487
33916774
33916774
33916775
33916775

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Popular Name: (3R,3aR,6aR)-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-dione (3R,3aR,6aR)-3-(4-methoxyphenyl)…

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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) 2.33 2.56 -39.85 0 6 -1 74 323.328 3 ↓
Ref Reference (pH 7) 2.33 2.48 -46.84 0 6 -1 74 323.328 3 ↓
Lo Low (pH 4.5-6) 2.15 5.11 -8.29 1 6 0 68 324.336 3 ↓

Analogs

18069117
18069117
33863531
33863531
33916774
33916774
33916775
33916775
33919677
33919677

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Popular Name: (3R,3aR,6aR)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-dione (3R,3aR,6aR)-3-(2,4-dimethoxyphe…

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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) 2.31 1.87 -42.42 0 7 -1 83 353.354 4 ↓
Ref Reference (pH 7) 2.31 3 -45.09 0 7 -1 83 353.354 4 ↓
Lo Low (pH 4.5-6) 2.13 4.54 -7.92 1 7 0 77 354.362 4 ↓

Analogs

18098732
18098732
18119831
18119831
33916766
33916766
33916767
33916767
4166078
4166078

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Popular Name: (3R,3aR,6aR)-2-(4-chlorophenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-dione (3R,3aR,6aR)-2-(4-chlorophenyl)-…

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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 3.78 -36.82 0 5 -1 65 327.747 2 ↓
Ref Reference (pH 7) 2.95 3.7 -42.19 0 5 -1 65 327.747 2 ↓

Analogs

18117899
18117899
33916774
33916774
33916775
33916775
33919677
33919677
33919678
33919678

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Popular Name: (3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-dio (3R,3aR,6aR)-2-(4-chlorophenyl)-…

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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) 3.01 3.08 -36.99 0 6 -1 74 357.773 3 ↓

Analogs

17720289
17720289

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Popular Name: (3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-dione (3R,3aR,6aR)-2-(4-chlorophenyl)-…

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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) 2.91 4.5 -34.7 0 8 -1 111 372.744 3 ↓

Analogs

4171762
4171762

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Popular Name: 7-(4-chlorophenyl)-8-(4-fluorophenyl)-6-oxa-3,7-diazabicyclo[3.3.0]octane-2,4-dione 7-(4-chlorophenyl)-8-(4-fluoroph…

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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) 3.12 3.77 -36.8 0 5 -1 65 345.737 2 ↓

Analogs

4171761
4171761

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Popular Name: 7-(4-chlorophenyl)-8-(4-fluorophenyl)-6-oxa-3,7-diazabicyclo[3.3.0]octane-2,4-dione 7-(4-chlorophenyl)-8-(4-fluoroph…

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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) 3.12 3.85 -34.64 0 5 -1 65 345.737 2 ↓

Analogs

33916766
33916766
33916767
33916767

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Popular Name: 8-(4-chlorophenyl)-7-(p-tolyl)-6-oxa-3,7-diazabicyclo[3.3.0]octane-2,4-dione 8-(4-chlorophenyl)-7-(p-tolyl)-6…

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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) 3.40 4.43 -38.94 0 5 -1 65 341.774 2 ↓
Lo Low (pH 4.5-6) 3.22 6 -10.99 1 5 0 59 342.782 2 ↓

Parameters Provided:

ring.id = 74986
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 = 74986 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=74986&filter.purchasability=annotated

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