UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

38596929
38596929
38899298
38899298
38899301
38899301

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S,4E,6S)-4-allyloxyimino-N,N,3,7,7-pentamethyl-norcaran-3-amine (1R,3S,4E,6S)-4-allyloxyimino-N,…

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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) 3.38 8.48 -27.18 1 3 1 26 251.394 4 ↓
Ref Reference (pH 7) 3.38 8.52 -32.96 1 3 1 26 251.394 4 ↓
Mid Mid (pH 6-8) 3.38 7.54 -2.95 0 3 0 25 250.386 4 ↓

Analogs

38899298
38899298
38899301
38899301
38596927
38596927

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S,4E,6R)-4-allyloxyimino-N,N,3,7,7-pentamethyl-norcaran-3-amine (1S,3S,4E,6R)-4-allyloxyimino-N,…

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) 3.39 8.28 -35.09 1 3 1 26 251.394 4 ↓
Mid Mid (pH 6-8) 3.39 5.9 -3.12 0 3 0 25 250.386 4 ↓

Parameters Provided:

ring.id = 596139
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 = 596139 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=596139&filter.purchasability=annotated

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