UCSF
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Analogs

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Popular Name: 2-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexa 2-[(1S,3R,12bS)-12b-(2-cyclopent…

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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) 4.18 13.17 -30.42 2 10 0 117 641.813 10 ↓
Lo Low (pH 4.5-6) 4.18 13.52 -51.05 3 10 1 118 642.821 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S,3S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexa 2-[(1S,3S,12bS)-12b-(2-cyclopent…

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) 4.18 11.76 -25.52 2 10 0 117 641.813 10 ↓
Lo Low (pH 4.5-6) 4.18 12.11 -50.94 3 10 1 118 642.821 10 ↓

Parameters Provided:

ring.id = 476585
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 = 476585 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=476585&filter.purchasability=annotated

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