UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36533597
36533597
4269867
4269867

Draw Identity 99% 90% 80% 70%

Popular Name: (7E)-3,3a,4,5,6,7-Hexahydro-7-(phenylmethylene)-3-(trifluoromethyl)-2,1-benzisoxazol-3-ol (7E)-3,3a,4,5,6,7-Hexahydro-7-(p…

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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) 3.98 6.39 -8.43 1 3 0 42 297.276 2 ↓
Hi High (pH 8-9.5) 3.98 7.12 -53.18 0 3 -1 45 296.268 2 ↓

Analogs

36533595
36533595
4269867
4269867

Draw Identity 99% 90% 80% 70%

Popular Name: (7E)-3,3a,4,5,6,7-Hexahydro-7-(phenylmethylene)-3-(trifluoromethyl)-2,1-benzisoxazol-3-ol (7E)-3,3a,4,5,6,7-Hexahydro-7-(p…

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) 3.98 6.93 -7.85 1 3 0 42 297.276 2 ↓
Hi High (pH 8-9.5) 3.98 7.67 -52.81 0 3 -1 45 296.268 2 ↓

Parameters Provided:

ring.id = 94788
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 = 94788 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=94788&filter.purchasability=annotated

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