UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-methyl-1,1-dioxo-N-[2-(2-pyridyl)ethyl]thiolan-3-amine (3S)-3-(aminomethyl)-N-methyl-1,…

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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) -0.63 -0.07 -66.23 3 5 1 78 284.405 5 ↓
Hi High (pH 8-9.5) -0.63 -0.37 -13.29 2 5 0 76 283.397 5 ↓
Lo Low (pH 4.5-6) -0.63 0.29 -108.14 4 5 2 79 285.413 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(aminomethyl)-N-methyl-1,1-dioxo-N-[2-(2-pyridyl)ethyl]thiolan-3-amine (3R)-3-(aminomethyl)-N-methyl-1,…

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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) -0.63 -0.02 -63.46 3 5 1 78 284.405 5 ↓
Hi High (pH 8-9.5) -0.63 -0.36 -12.23 2 5 0 76 283.397 5 ↓
Lo Low (pH 4.5-6) -0.63 0.33 -123.33 4 5 2 79 285.413 5 ↓

Parameters Provided:

ring.id = 321064
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 = 321064 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=321064&filter.purchasability=annotated

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