UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40810723
40810723
40810724
40810724
40810725
40810725

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Popular Name: 5-(3-benzylsulfanyl-8-methyl-6-thia-2,4,7-triazabicyclo[3.3.0]octa-2,7,9-trien-4-yl)-2-(hydroxymethy 5-(3-benzylsulfanyl-8-methyl-6-t…

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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) 2.26 -8 -10.88 2 6 0 80 377.491 5 ↓

Analogs

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Popular Name: 2-(hydroxymethyl)-5-(7-methylsulfanyl-4-thia-3,6,8-triazabicyclo[3.3.0]octa-2,7,9-trien-6-yl)-tetrah 2-(hydroxymethyl)-5-(7-methylsul…

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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) 0.44 -8.41 -10.62 2 6 0 80 287.366 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(hydroxymethyl)-5-(8-methyl-6-thia-2,4,7-triazabicyclo[3.3.0]octa-2,7,9-trien-4-yl)-tetrahydrofura 2-(hydroxymethyl)-5-(8-methyl-6-…

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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) -0.25 -7.59 -10.43 2 6 0 80 255.299 2 ↓

Parameters Provided:

ring.id = 244987
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 = 244987 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=244987&filter.purchasability=annotated

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