UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (6R,7R)-3-[[5-(4-hydroxy-4-oxo-butyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-thi (6R,7R)-3-[[5-(4-hydroxy-4-oxo-b…

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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) 0.63 11.3 -121.23 1 11 -2 160 535.629 11 ↓
Lo Low (pH 4.5-6) 0.63 9.33 -78.03 2 11 -1 158 536.637 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-3-[[5-(4-hydroxy-4-oxo-butyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-thi (6S,7R)-3-[[5-(4-hydroxy-4-oxo-b…

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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) 0.63 11.07 -123.32 1 11 -2 160 535.629 11 ↓
Lo Low (pH 4.5-6) 0.63 9.09 -79.49 2 11 -1 158 536.637 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-3-[[5-(4-hydroxy-4-oxo-butyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-thi (6R,7S)-3-[[5-(4-hydroxy-4-oxo-b…

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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) 0.63 11.07 -124.76 1 11 -2 160 535.629 11 ↓
Lo Low (pH 4.5-6) 0.63 9.09 -81.41 2 11 -1 158 536.637 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-3-[[5-(4-hydroxy-4-oxo-butyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-thi (6S,7S)-3-[[5-(4-hydroxy-4-oxo-b…

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) 0.63 11.3 -122.56 1 11 -2 160 535.629 11 ↓
Lo Low (pH 4.5-6) 0.63 9.33 -79.37 2 11 -1 158 536.637 11 ↓

Parameters Provided:

ring.id = 195815
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 = 195815 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=195815&filter.purchasability=annotated

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