UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4167662
4167662
8569223
8569223
8569237
8569237
8855024
8855024
8855025
8855025

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Popular Name: 6-amino-3-(1,3-benzodioxol-5-yl)-4-(3-ethoxy-4-methoxyphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile 6-amino-3-(1,3-benzodioxol-5-yl)…

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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) 2.81 3.94 -14.73 3 9 0 125 432.436 5 ↓
Lo Low (pH 4.5-6) 2.81 3.67 -56.92 4 9 1 126 433.444 5 ↓

Analogs

8569223
8569223
8569237
8569237
8855024
8855024
8855025
8855025
4003950
4003950

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Popular Name: 6-amino-3-(1,3-benzodioxol-5-yl)-4-(3-ethoxy-4-methoxyphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile 6-amino-3-(1,3-benzodioxol-5-yl)…

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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) 2.81 3.88 -15.05 3 9 0 125 432.436 5 ↓
Lo Low (pH 4.5-6) 2.81 3.68 -57.49 4 9 1 126 433.444 5 ↓

Analogs

5126472
5126472

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Popular Name: 4-amino-9-benzo[1,3]dioxol-5-yl-2-(2-propoxyphenyl)-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-triene- 4-amino-9-benzo[1,3]dioxol-5-yl-…

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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) 3.67 4.85 -10.77 3 8 0 115 416.437 5 ↓
Lo Low (pH 4.5-6) 3.67 5.16 -58.8 4 8 1 117 417.445 5 ↓

Parameters Provided:

ring.id = 246327
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 = 246327 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=246327&filter.purchasability=annotated

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