UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(1S,3S,12bS)-9-methoxy-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2, 2-[(1S,3S,12bS)-9-methoxy-12b-me…

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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) 3.30 10.54 -26.7 2 9 0 108 557.695 7 ↓
Lo Low (pH 4.5-6) 3.30 10.89 -50.6 3 9 1 109 558.703 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S,3R,12bS)-9-methoxy-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2, 2-[(1S,3R,12bS)-9-methoxy-12b-me…

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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) 3.30 11.61 -29.9 2 9 0 108 557.695 7 ↓
Lo Low (pH 4.5-6) 3.30 11.96 -49.87 3 9 1 109 558.703 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3 2-[(1S,3R,12bS)-9-chloro-12b-met…

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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) 3.92 12.84 -28.21 2 8 0 98 562.114 6 ↓
Lo Low (pH 4.5-6) 3.92 13.19 -48.64 3 8 1 100 563.122 6 ↓

Parameters Provided:

ring.id = 476380
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 = 476380 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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