UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

24373270
24373270

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Popular Name: 3-[[(4-bromophenyl)methyl-methyl-amino]methyl]-5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione 3-[[(4-bromophenyl)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) 2.42 8.74 -111.69 2 5 2 40 399.358 6 ↓
Mid Mid (pH 6-8) 2.42 6.2 -44.84 1 5 1 39 398.35 6 ↓

Analogs

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Popular Name: 3-[[(3,4-dichlorophenyl)methyl-methyl-amino]methyl]-5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazole-2-thi 3-[[(3,4-dichlorophenyl)methyl-m…

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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) 2.89 9.63 -114.98 2 5 2 40 389.352 6 ↓
Hi High (pH 8-9.5) 2.89 4.62 -11.45 0 5 0 37 387.336 6 ↓
Mid Mid (pH 6-8) 2.89 7.09 -47.75 1 5 1 39 388.344 6 ↓

Analogs

24375164
24375164

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Popular Name: 3-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazole- 3-[[methyl-[(4-methylsulfanylphe…

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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) 2.04 9.14 -109.84 2 5 2 40 366.556 7 ↓
Mid Mid (pH 6-8) 2.04 6.6 -43.61 1 5 1 39 365.548 7 ↓

Parameters Provided:

ring.id = 146827
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 = 146827 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=146827&filter.purchasability=annotated

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