UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(2-butylphenyl)-4-(methylamino)-1,3,5-triazin-2-one 1-(2-butylphenyl)-4-(methylamino…

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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) 2.92 9.76 -46.89 2 5 1 61 259.333 5 ↓
Mid Mid (pH 6-8) 2.92 9.27 -14.73 1 5 0 60 258.325 5 ↓

Analogs

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Popular Name: 4-(aminomethyl)-1-(2,6-dimethylphenyl)-1,3,5-triazin-2-one 4-(aminomethyl)-1-(2,6-dimethylp…

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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) 0.80 5.53 -30.5 3 5 1 75 231.279 2 ↓
Mid Mid (pH 6-8) 0.80 4.98 -14.87 2 5 0 74 230.271 2 ↓
Mid Mid (pH 6-8) 0.80 5.4 -50.36 3 5 1 75 231.279 2 ↓

Parameters Provided:

ring.id = 197565
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 = 197565 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=197565&filter.purchasability=annotated

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