UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(2Z)-7-methyl-3-oxo-2-(3-pyridylmethylene)benzofuran-6-yl] [(2Z)-7-methyl-3-oxo-2-(3-pyridy…

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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) 1.90 8.58 -11.81 0 5 0 69 295.294 3 ↓

Analogs

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Popular Name: (2E)-7-[(diisobutylamino)methyl]-6-hydroxy-4-methyl-2-(3-pyridylmethylene)benzofuran-3-one (2E)-7-[(diisobutylamino)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) 4.32 10.67 -41.22 2 5 1 68 395.523 7 ↓
Mid Mid (pH 6-8) 4.32 11.18 -28.03 1 5 0 71 394.515 7 ↓

Analogs

41584151
41584151
6671771
6671771
37857486
37857486
6671664
6671664

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Popular Name: (2Z)-7-[[butyl(methyl)amino]methyl]-6-hydroxy-4-methyl-2-(3-pyridylmethylene)benzofuran-3-one (2Z)-7-[[butyl(methyl)amino]meth…

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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) 3.51 8.61 -47.54 2 5 1 68 353.442 6 ↓
Mid Mid (pH 6-8) 3.51 9.39 -31.91 1 5 0 71 352.434 6 ↓

Analogs

41584423
41584423
41584013
41584013
6671771
6671771

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Popular Name: (2E)-7-[(dibutylamino)methyl]-6-hydroxy-4-methyl-2-(3-pyridylmethylene)benzofuran-3-one (2E)-7-[(dibutylamino)methyl]-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) 4.95 10.94 -43.5 2 5 1 68 395.523 9 ↓
Mid Mid (pH 6-8) 4.95 11.56 -28.6 1 5 0 71 394.515 9 ↓

Analogs

41584151
41584151
6671664
6671664
37857486
37857486

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Popular Name: (2E)-7-[(dipropylamino)methyl]-6-hydroxy-4-methyl-2-(3-pyridylmethylene)benzofuran-3-one (2E)-7-[(dipropylamino)methyl]-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) 3.83 9.46 -41.73 2 5 1 68 367.469 7 ↓
Mid Mid (pH 6-8) 3.83 10.01 -28.48 1 5 0 71 366.461 7 ↓

Parameters Provided:

ring.id = 529375
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 = 529375 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=529375&filter.purchasability=annotated

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