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) 3.37 8.04 -34.58 2 6 1 75 369.372 4 ↓
Mid Mid (pH 6-8) 3.63 8.48 -39.45 2 6 1 71 369.372 5 ↓
Mid Mid (pH 6-8) 3.63 8.1 -12.22 1 6 0 70 368.364 5 ↓

Analogs

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Popular Name: 2-[4-(1,3-benzodioxol-5-ylamino)-6-fluoro-2-methyl-3-quinolyl]acetic 2-[4-(1,3-benzodioxol-5-ylamino)…

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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) 2.76 7.96 -40.07 2 6 0 88 354.337 3 ↓
Hi High (pH 8-9.5) 3.02 8.53 -44.66 2 6 0 85 354.337 4 ↓
Hi High (pH 8-9.5) 3.02 8.14 -45.75 1 6 -1 84 353.329 4 ↓

Parameters Provided:

ring.id = 534970
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 = 534970 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=534970&filter.purchasability=annotated

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