UCSF
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Popular Name: 3-[[(3R)-3-(3-isobutyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]methyl]chromen-4-one 3-[[(3R)-3-(3-isobutyl-1,2,4-oxa…

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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) 2.95 7.19 -12.95 0 6 0 72 367.449 5 ↓
Lo Low (pH 4.5-6) 2.95 9.4 -46.53 1 6 1 74 368.457 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(3S)-3-(3-isobutyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]methyl]chromen-4-one 3-[[(3S)-3-(3-isobutyl-1,2,4-oxa…

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) 2.95 7.24 -14.21 0 6 0 72 367.449 5 ↓
Lo Low (pH 4.5-6) 2.95 9.45 -46.85 1 6 1 74 368.457 5 ↓

Parameters Provided:

ring.id = 397991
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 = 397991 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=397991&filter.purchasability=annotated

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