UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35500643
35500643

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Popular Name: 6-[(S)-(5-bromo-3-pyridyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one 6-[(S)-(5-bromo-3-pyridyl)-(meth…

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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) 2.21 4.32 -60.63 3 5 1 75 335.181 3 ↓
Hi High (pH 8-9.5) 2.67 0.68 -46.69 1 5 -1 74 333.165 3 ↓
Mid Mid (pH 6-8) 2.21 3.31 -10.02 2 5 0 71 334.173 3 ↓

Analogs

35500642
35500642

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(R)-(5-bromo-3-pyridyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one 6-[(R)-(5-bromo-3-pyridyl)-(meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.21 4.31 -60.86 3 5 1 75 335.181 3 ↓
Hi High (pH 8-9.5) 2.67 0.7 -47.94 1 5 -1 74 333.165 3 ↓
Mid Mid (pH 6-8) 2.21 3.32 -9.55 2 5 0 71 334.173 3 ↓

Parameters Provided:

ring.id = 18184
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 = 18184 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=18184&filter.purchasability=annotated

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