UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

18045681
18045681

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Popular Name: (3R,3aS,6aR)-3-(2-furyl)-5-(m-tolyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-dione (3R,3aS,6aR)-3-(2-furyl)-5-(m-to…

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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 9.95 -9.84 0 6 0 63 374.396 3 ↓

Analogs

4166164
4166164

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Popular Name: (3R,3aS,6aR)-2-(4-chlorophenyl)-3-(2-furyl)-5-(p-tolyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6 (3R,3aS,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) 4.41 10.79 -14.41 0 6 0 63 408.841 3 ↓
Ref Reference (pH 7) 4.41 10.48 -9.06 0 6 0 63 408.841 3 ↓

Analogs

4166178
4166178

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Popular Name: (3R,3aS,6aR)-2-(4-chlorophenyl)-3-(2-furyl)-5-(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxa (3R,3aS,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) 4.02 9.09 -9.57 0 7 0 72 424.84 4 ↓
Ref Reference (pH 7) 4.02 9.39 -14.73 0 7 0 72 424.84 4 ↓

Analogs

4110955
4110955

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Popular Name: ethyl ethyl

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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) 4.51 11.7 -16.12 0 8 0 89 466.877 6 ↓

Analogs

4159752
4159752

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Popular Name: (3R,3aS,6aR)-3-(2-furyl)-2-(o-tolyl)-5-(p-tolyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-dione (3R,3aS,6aR)-3-(2-furyl)-2-(o-to…

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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) 4.14 11.09 -9.9 0 6 0 63 388.423 3 ↓
Ref Reference (pH 7) 4.14 11.38 -14.06 0 6 0 63 388.423 3 ↓

Parameters Provided:

ring.id = 75038
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 = 75038 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=75038&filter.purchasability=annotated

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