UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R)-1-(1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)ethanamine (1R)-1-(1,3-benzothiazol-2-yl)-N…

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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) 2.65 6.49 -40.43 2 3 1 29 276.429 5 ↓
Hi High (pH 8-9.5) 2.65 3.96 -7.52 1 3 0 28 275.421 5 ↓
Lo Low (pH 4.5-6) 2.65 7.76 -120.07 3 3 2 34 277.437 5 ↓

Analogs

44684823
44684823
44684826
44684826
44684829
44684829
44684832
44684832

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Popular Name: (1S)-1-(1,3-benzothiazol-2-yl)-N-(2-pyrrolidin-1-ylethyl)ethanamine (1S)-1-(1,3-benzothiazol-2-yl)-N…

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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) 2.65 6.44 -38.05 2 3 1 29 276.429 5 ↓
Hi High (pH 8-9.5) 2.65 3.92 -5.99 1 3 0 28 275.421 5 ↓
Lo Low (pH 4.5-6) 2.65 7.75 -116.96 3 3 2 34 277.437 5 ↓

Parameters Provided:

ring.id = 24764
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 = 24764 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=24764&filter.purchasability=annotated

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