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) -0.13 4.09 -11.52 0 8 0 68 300.388 4 ↓
Mid Mid (pH 6-8) -0.13 6.32 -47.25 1 8 1 70 301.396 4 ↓

Analogs

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Popular Name: 1-allyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]tetrazole-5-thione 1-allyl-4-[(4-methylsulfonylpipe…

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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) -0.70 1.7 -14.93 0 8 0 76 318.428 5 ↓
Mid Mid (pH 6-8) -0.70 3.9 -51.97 1 8 1 77 319.436 5 ↓

Parameters Provided:

ring.id = 547669
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 = 547669 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=547669&filter.purchasability=annotated

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