UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12023280
12023280

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Popular Name: 1-[(5R)-9-phenethyl-2,9-diazaspiro[4.5]decan-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one 1-[(5R)-9-phenethyl-2,9-diazaspi…

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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) 1.79 1.44 -59.98 1 6 1 55 382.532 7 ↓

Analogs

12023276
12023276

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Popular Name: 1-[(5S)-9-phenethyl-2,9-diazaspiro[4.5]decan-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one 1-[(5S)-9-phenethyl-2,9-diazaspi…

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) 1.79 1.47 -56.41 1 6 1 55 382.532 7 ↓

Parameters Provided:

ring.id = 76360
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 = 76360 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=76360&filter.purchasability=annotated

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