UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-allyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclopentanamine N-allyl-N-[(6-nitro-4H-1,3-benzo…

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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) 3.46 9.7 -39.85 1 6 1 69 319.381 6 ↓
Hi High (pH 8-9.5) 3.46 7.71 -5.56 0 6 0 68 318.373 6 ↓

Analogs

39536712
39536712
7760359
7760359
15261458
15261458
35765040
35765040

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Popular Name: 8-[[cyclopentyl(methyl)amino]methyl]-4H-1,3-benzodioxin-6-amine 8-[[cyclopentyl(methyl)amino]met…

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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) 1.93 5.97 -31.26 3 4 1 49 263.361 3 ↓

Parameters Provided:

ring.id = 41646
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 = 41646 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=41646&filter.purchasability=annotated

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