UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: methyl 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) 3.02 10.1 -10.81 0 4 0 57 280.279 3 ↓

Analogs

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Popular Name: (3E)-3-[phenyl(1-piperidyl)methylene]isobenzofuran-1-one (3E)-3-[phenyl(1-piperidyl)methy…

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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) 4.23 12.78 -9.79 0 3 0 33 305.377 2 ↓
Mid Mid (pH 6-8) 4.23 12.04 -9.71 0 3 0 33 305.377 2 ↓

Analogs

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Popular Name: (3E)-3-[morpholino(phenyl)methylene]isobenzofuran-1-one (3E)-3-[morpholino(phenyl)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) 3.17 10.39 -10.04 0 4 0 43 307.349 2 ↓
Mid Mid (pH 6-8) 3.17 9.62 -11.14 0 4 0 43 307.349 2 ↓

Analogs

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Popular Name: (3Z)-3-[nitro(o-tolyl)methylene]phthalide (3Z)-3-[nitro(o-tolyl)methylene]…

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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) 3.48 3.78 -15.35 0 5 0 76 281.267 2 ↓

Analogs

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Popular Name: (3E)-3-[nitro(o-tolyl)methylene]phthalide (3E)-3-[nitro(o-tolyl)methylene]…

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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) 3.48 3.63 -9.24 0 5 0 76 281.267 2 ↓

Analogs

1513511
1513511
1513686
1513686

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Popular Name: 4-(3-oxoisobenzofuran-1-ylidene)-2-phenyl-oxazol-5-one 4-(3-oxoisobenzofuran-1-ylidene)…

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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) 3.18 1.36 -10.46 0 5 0 73 291.262 1 ↓

Analogs

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Popular Name: 3-[(dimethylamino)methylene]-2-benzofuran-1(3H)-one 3-[(dimethylamino)methylene]-2-b…

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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) 1.66 6.73 -13.71 0 3 0 33 189.214 1 ↓

Parameters Provided:

ring.id = 134048
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 = 134048 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=134048&filter.purchasability=annotated

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