UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41538668
41538668
6382640
6382640
6382647
6382647
6382914
6382914

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Popular Name: (2S)-3-(furan-2-carbonyl)-4-hydroxy-1-methyl-2-(2-thienyl)-2H-pyrrol-5-one (2S)-3-(furan-2-carbonyl)-4-hydr…

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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) 1.53 4.52 -58.41 0 5 -1 74 288.304 3 ↓
Lo Low (pH 4.5-6) 1.53 3.77 -12.91 1 5 0 71 289.312 3 ↓

Analogs

6382640
6382640
6382647
6382647
6382914
6382914

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(furan-2-carbonyl)-4-hydroxy-1-methyl-2-(2-thienyl)-2H-pyrrol-5-one (2R)-3-(furan-2-carbonyl)-4-hydr…

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) 1.53 4.53 -58.47 0 5 -1 74 288.304 3 ↓
Lo Low (pH 4.5-6) 1.53 3.77 -12.98 1 5 0 71 289.312 3 ↓

Analogs

41538970
41538970
6382640
6382640
6382647
6382647
6553825
6553825

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-hydroxy-1-methyl-3-(5-methylfuran-2-carbonyl)-2-(2-thienyl)-2H-pyrrol-5-one (2S)-4-hydroxy-1-methyl-3-(5-met…

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) 1.76 5.37 -58.19 0 5 -1 74 302.331 3 ↓
Lo Low (pH 4.5-6) 1.76 4.62 -12.15 1 5 0 71 303.339 3 ↓

Analogs

6382640
6382640
6382647
6382647
6553825
6553825

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-hydroxy-1-methyl-3-(5-methylfuran-2-carbonyl)-2-(2-thienyl)-2H-pyrrol-5-one (2R)-4-hydroxy-1-methyl-3-(5-met…

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) 1.76 5.34 -58.54 0 5 -1 74 302.331 3 ↓
Lo Low (pH 4.5-6) 1.76 4.59 -12.3 1 5 0 71 303.339 3 ↓

Parameters Provided:

ring.id = 546074
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 = 546074 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=546074&filter.purchasability=annotated

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