UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2-chlorobenzoyl)-fluoro-BLAHdione (2-chlorobenzoyl)-fluoro-BLAHdione

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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) 3.37 4.93 -42.03 0 5 -1 73 395.797 2 ↓
Lo Low (pH 4.5-6) 3.18 7.98 -16.14 1 5 0 66 396.805 2 ↓
Lo Low (pH 4.5-6) 3.18 7.47 -11.11 1 5 0 66 396.805 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-chlorobenzoyl)-fluoro-BLAHdione (2-chlorobenzoyl)-fluoro-BLAHdione

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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) 3.37 5.27 -43.77 0 5 -1 73 395.797 2 ↓
Lo Low (pH 4.5-6) 3.18 7.48 -12.28 1 5 0 66 396.805 2 ↓
Lo Low (pH 4.5-6) 3.18 7.79 -14.57 1 5 0 66 396.805 2 ↓

Analogs

8993355
8993355
8993356
8993356

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Popular Name: chloro-(thiophene-2-carbonyl)BLAHdione chloro-(thiophene-2-carbonyl)BLA…

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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) 3.15 4.45 -40.73 0 5 -1 73 383.836 2 ↓
Lo Low (pH 4.5-6) 2.96 6.96 -8.99 1 5 0 66 384.844 2 ↓

Analogs

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Popular Name: (4-acetylphenyl) (4-acetylphenyl)

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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) 2.32 5.83 -46.35 0 7 -1 99 401.398 4 ↓
Mid Mid (pH 6-8) 2.13 8.36 -16.59 1 7 0 93 402.406 4 ↓

Parameters Provided:

ring.id = 7360
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 = 7360 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=7360&filter.purchasability=annotated

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