UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

664130
664130

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Popular Name: isopropyl 2-amino-4-(3,4-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4,8-dihydropyrano[3,2-b]pyran-3-carboxylate isopropyl 2-amino-4-(3,4-difluor…

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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) 1.49 4.88 -14.9 3 7 0 112 393.342 5 ↓
Ref Reference (pH 7) 1.49 4.88 -14.95 3 7 0 112 393.342 5 ↓

Analogs

12401617
12401617
12412785
12412785

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Popular Name: isopropyl 2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4,8-dihydropyrano[3,2-b]pyran-3-carboxylate isopropyl 2-amino-6-(hydroxymeth…

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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) 1.15 -0.5 -16.67 3 10 0 158 402.359 6 ↓

Analogs

12412785
12412785
12401616
12401616

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl 2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4,8-dihydropyrano[3,2-b]pyran-3-carboxylate isopropyl 2-amino-6-(hydroxymeth…

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) 1.15 -0.48 -15.65 3 10 0 158 402.359 6 ↓

Parameters Provided:

ring.id = 100231
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 = 100231 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=100231&filter.purchasability=annotated

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