UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20591190
20591190
41514839
41514839

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Popular Name: (2Z)-7-[(4-benzylpiperazin-1-yl)methyl]-6-hydroxy-4-methyl-2-(2-thienylmethylene)benzofuran-3-one (2Z)-7-[(4-benzylpiperazin-1-yl)…

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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) 4.50 10.59 -43.5 2 5 1 58 447.58 5 ↓
Hi High (pH 8-9.5) 4.50 8.87 -42.89 0 5 -1 60 445.564 5 ↓
Mid Mid (pH 6-8) 4.50 10.55 -45.62 2 5 1 58 447.58 5 ↓

Analogs

41513913
41513913
41514108
41514108
41514936
41514936

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Popular Name: (2Z)-7-[(4-benzylpiperazin-1-yl)methyl]-6-hydroxy-4-methyl-2-[(3-methyl-2-thienyl)methylene]benzofur (2Z)-7-[(4-benzylpiperazin-1-yl)…

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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) 4.87 11.2 -43.33 2 5 1 58 461.607 5 ↓
Hi High (pH 8-9.5) 4.87 9.47 -43.31 0 5 -1 60 459.591 5 ↓
Mid Mid (pH 6-8) 4.87 11.15 -45.57 2 5 1 58 461.607 5 ↓

Analogs

20503488
20503488

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Popular Name: (2Z)-7-[(4-benzylpiperazin-1-yl)methyl]-6-hydroxy-2-(2-thienylmethylene)benzofuran-3-one (2Z)-7-[(4-benzylpiperazin-1-yl)…

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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) 4.12 9.63 -43.55 2 5 1 58 433.553 5 ↓
Hi High (pH 8-9.5) 4.12 8.14 -42.73 0 5 -1 60 431.537 5 ↓
Mid Mid (pH 6-8) 4.12 10.37 -27.81 1 5 0 61 432.545 5 ↓

Analogs

22939628
22939628

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Popular Name: (2Z)-7-[(4-benzylpiperazin-1-yl)methyl]-6-hydroxy-2-[(3-methyl-2-thienyl)methylene]benzofuran-3-one (2Z)-7-[(4-benzylpiperazin-1-yl)…

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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) 4.50 10.55 -43.76 2 5 1 58 447.58 5 ↓
Hi High (pH 8-9.5) 4.50 8.82 -42.46 0 5 -1 60 445.564 5 ↓
Mid Mid (pH 6-8) 4.50 11.11 -28.8 1 5 0 61 446.572 5 ↓

Parameters Provided:

ring.id = 549938
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 = 549938 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=549938&filter.purchasability=annotated

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