UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41584084
41584084

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Popular Name: 3-[(2-fluorophenyl)methyl]-7-(pyrrolidin-1-ylmethyl)-1,2-benzoxazol-6-ol 3-[(2-fluorophenyl)methyl]-7-(py…

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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) 4.14 8.43 -34.83 2 4 1 51 327.379 4 ↓
Mid Mid (pH 6-8) 4.14 9.2 -25.05 1 4 0 54 326.371 4 ↓

Analogs

41584087
41584087

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Popular Name: 3-[(2-methoxyphenyl)methyl]-7-(pyrrolidin-1-ylmethyl)-1,2-benzoxazol-6-ol 3-[(2-methoxyphenyl)methyl]-7-(p…

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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) 4.04 8.06 -35.77 2 5 1 60 339.415 5 ↓
Mid Mid (pH 6-8) 4.04 8.82 -24.3 1 5 0 63 338.407 5 ↓

Analogs

41584089
41584089

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Popular Name: 3-benzyl-7-(pyrrolidin-1-ylmethyl)-1,2-benzoxazol-6-ol 3-benzyl-7-(pyrrolidin-1-ylmethy…

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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) 4.03 8.56 -36.11 2 4 1 51 309.389 4 ↓
Mid Mid (pH 6-8) 4.03 9.33 -23.46 1 4 0 54 308.381 4 ↓

Analogs

41584090
41584090

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Popular Name: 3-[(4-chlorophenyl)methyl]-7-(pyrrolidin-1-ylmethyl)-1,2-benzoxazol-6-ol 3-[(4-chlorophenyl)methyl]-7-(py…

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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) 4.71 9.08 -36.98 2 4 1 51 343.834 4 ↓
Mid Mid (pH 6-8) 4.71 9.85 -23.44 1 4 0 54 342.826 4 ↓

Parameters Provided:

ring.id = 538066
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 = 538066 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=538066&filter.purchasability=annotated

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