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) 2.55 4.87 -62.05 1 7 -1 103 344.372 5 ↓
Lo Low (pH 4.5-6) 2.55 4.23 -20.44 2 7 0 101 345.38 5 ↓

Analogs

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Popular Name: 2,4-dibromo-N-(1H-indazol-6-yl)benzenesulfonamide 2,4-dibromo-N-(1H-indazol-6-yl)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) 3.91 4.49 -47.83 1 5 -1 77 430.101 3 ↓
Lo Low (pH 4.5-6) 3.91 4.03 -14.31 2 5 0 75 431.109 3 ↓

Analogs

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Popular Name: 2-bromo-4-fluoro-N-(1H-indazol-6-yl)benzenesulfonamide 2-bromo-4-fluoro-N-(1H-indazol-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) 3.27 3.94 -47.38 1 5 -1 77 369.195 3 ↓
Lo Low (pH 4.5-6) 3.27 3.49 -14.69 2 5 0 75 370.203 3 ↓

Parameters Provided:

ring.id = 291135
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 = 291135 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=291135&filter.purchasability=annotated

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