UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

8511178
8511178

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Popular Name: N-methyl-2-[[5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl]acetamide N-methyl-2-[[5-(phenoxymethyl)-4…

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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) 1.17 3.51 -12.16 2 6 0 80 278.337 6 ↓
Hi High (pH 8-9.5) 1.17 3.32 -47.15 1 6 -1 78 277.329 6 ↓

Analogs

6409534
6409534
6409572
6409572

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Popular Name: 2-[[5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-dimethylbutyl)acetamide 2-[[5-[(4-chlorophenoxy)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) 3.82 7.3 -10.69 2 6 0 80 382.917 9 ↓

Analogs

39754839
39754839
39759681
39759681
39761958
39761958
39762892
39762892
39762893
39762893

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Popular Name: 3-butylsulfanyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazole 3-butylsulfanyl-5-[(4-chlorophen…

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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) 4.18 8.05 -6.57 1 4 0 51 297.811 7 ↓

Parameters Provided:

ring.id = 1517
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 = 1517 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=1517&filter.purchasability=annotated

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