UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(2Z)-6-hydroxy-4-methyl-3-oxo-2-(2-thienylmethylene)benzofuran-7-yl]methylBLAHone [(2Z)-6-hydroxy-4-methyl-3-oxo-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) 3.73 11.55 -58.31 2 6 1 77 461.563 3 ↓
Hi High (pH 8-9.5) 3.73 9.99 -45.11 0 6 -1 79 459.547 3 ↓
Mid Mid (pH 6-8) 3.73 9.4 -20.58 1 6 0 76 460.555 3 ↓

Analogs

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Popular Name: [(2Z)-6-hydroxy-4-methyl-2-[(3-methyl-2-thienyl)methylene]-3-oxo-benzofuran-7-yl]methylBLAHone [(2Z)-6-hydroxy-4-methyl-2-[(3-m…

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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) 4.10 12.16 -58.32 2 6 1 77 475.59 3 ↓
Hi High (pH 8-9.5) 4.10 10.59 -45.72 0 6 -1 79 473.574 3 ↓
Mid Mid (pH 6-8) 4.10 12.74 -33.74 1 6 0 80 474.582 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2Z)-6-hydroxy-3-oxo-2-(2-thienylmethylene)benzofuran-7-yl]methylBLAHone [(2Z)-6-hydroxy-3-oxo-2-(2-thien…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.35 8.54 -13.74 1 6 0 76 446.528 3 ↓
Hi High (pH 8-9.5) 3.35 9.29 -57.1 0 6 -1 79 445.52 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2Z)-6-hydroxy-2-[(3-methyl-2-thienyl)methylene]-3-oxo-benzofuran-7-yl]methylBLAHone [(2Z)-6-hydroxy-2-[(3-methyl-2-t…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.73 11.51 -58.54 2 6 1 77 461.563 3 ↓
Hi High (pH 8-9.5) 3.73 9.94 -45.02 0 6 -1 79 459.547 3 ↓
Mid Mid (pH 6-8) 3.73 12.09 -34.08 1 6 0 80 460.555 3 ↓

Parameters Provided:

ring.id = 549882
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 = 549882 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=549882&filter.purchasability=annotated

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