UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S,3R,12bS)-9-chloro-N,N-diethyl-12b-methyl-4-oxo-3-[2-oxo-2-[2-(2-pyridyl)ethylamino]ethyl]-1,2,3, (1S,3R,12bS)-9-chloro-N,N-diethy…

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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) 3.76 12.63 -28.62 2 8 0 98 550.103 8 ↓
Lo Low (pH 4.5-6) 3.76 12.99 -49.26 3 8 1 100 551.111 8 ↓

Analogs

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Popular Name: (1S,3R,12bS)-10-[3-(dimethylamino)-3-oxo-propyl]-N,N-diethyl-12b-methyl-4-oxo-3-[2-oxo-2-[2-(2-pyrid (1S,3R,12bS)-10-[3-(dimethylamin…

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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) 2.69 13.89 -32.84 2 10 0 119 614.791 11 ↓
Lo Low (pH 4.5-6) 2.69 14.2 -53.72 3 10 1 120 615.799 11 ↓

Analogs

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Popular Name: (1S,3R,12bS)-10-[3-(dimethylamino)-3-oxo-propyl]-N,N-diisopropyl-12b-methyl-4-oxo-3-[2-oxo-2-[2-(2-p (1S,3R,12bS)-10-[3-(dimethylamin…

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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) 3.28 14.68 -31.51 2 10 0 119 642.845 11 ↓
Lo Low (pH 4.5-6) 3.28 15.04 -52.34 3 10 1 120 643.853 11 ↓

Parameters Provided:

ring.id = 471351
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 = 471351 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=471351&filter.purchasability=annotated

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