UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]-3-phenyl-butan-1-amine (3R)-N-methyl-N-[(4-methylthiadi…

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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) 3.67 8.98 -50.74 1 3 1 30 276.429 6 ↓
Mid Mid (pH 6-8) 3.67 6.62 -7.21 0 3 0 29 275.421 6 ↓

Analogs

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Popular Name: (3S)-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]-3-phenyl-butan-1-amine (3S)-N-methyl-N-[(4-methylthiadi…

Find On: PubMed — Wikipedia — Google

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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) 3.67 8.79 -50.43 1 3 1 30 276.429 6 ↓
Mid Mid (pH 6-8) 3.67 6.44 -7.04 0 3 0 29 275.421 6 ↓

Parameters Provided:

ring.id = 402385
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 = 402385 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=402385&filter.purchasability=annotated

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