UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 21761-48-8; Aralionine A; C09999 21761-48-8; Aralionine A; C09999

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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) 3.90 10.69 -16.37 3 9 0 117 582.701 8 ↓
Mid Mid (pH 6-8) 4.31 10 -49.51 3 9 -1 123 581.693 8 ↓
Lo Low (pH 4.5-6) 4.31 12.1 -69.23 4 9 0 124 582.701 8 ↓

Analogs

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Popular Name: 72361-60-5; C10013; Sativanine B 72361-60-5; C10013; Sativanine B

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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) 4.29 10.04 -11.82 2 8 0 91 518.658 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 72361-60-5; C10013; Sativanine B 72361-60-5; C10013; Sativanine B

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) 4.29 9.14 -10.07 2 8 0 91 518.658 6 ↓

Parameters Provided:

ring.id = 169611
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 = 169611 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=169611&filter.purchasability=annotated

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