UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3E)-3-[(2Z,6S)-1-hydroxy-4-methyl-6-[trimethyl(oxo)BLAHyl]hepta-2,4-dienylidene]pyrrolidine-2,4-dio (3E)-3-[(2Z,6S)-1-hydroxy-4-meth…

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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) -0.29 2.22 -20.05 1 8 0 117 416.45 5 ↓
Lo Low (pH 4.5-6) -0.87 2.62 -13.52 1 8 0 111 417.458 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E)-3-[(2Z,4Z,6S)-1-hydroxy-4-methyl-6-[trimethyl(oxo)BLAHyl]hepta-2,4-dienylidene]pyrrolidine-2,4- (3E)-3-[(2Z,4Z,6S)-1-hydroxy-4-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) -0.29 2.13 -41.61 1 8 -1 117 416.45 5 ↓
Lo Low (pH 4.5-6) -0.87 2.37 -12.61 1 8 0 111 417.458 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E)-3-[(2E,4Z,6S)-1-hydroxy-4-methyl-6-[trimethyl(oxo)BLAHyl]hepta-2,4-dienylidene]pyrrolidine-2,4- (3E)-3-[(2E,4Z,6S)-1-hydroxy-4-m…

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) -0.29 2.1 -57.23 1 8 -1 117 416.45 5 ↓
Lo Low (pH 4.5-6) -0.87 2.37 -17.02 1 8 0 111 417.458 5 ↓

Parameters Provided:

ring.id = 231914
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 = 231914 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=231914&filter.purchasability=annotated

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