UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44609356
44609356
44609357
44609357

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Popular Name: (1S)-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(2-methylthiazol-4-yl)methyl]ethanamine (1S)-1-[3-fluoro-4-(4-methylpipe…

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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) 2.42 9.38 -83.19 3 4 2 37 350.507 5 ↓
Hi High (pH 8-9.5) 2.42 5.92 -7.63 1 4 0 31 348.491 5 ↓
Mid Mid (pH 6-8) 2.42 7.04 -43.68 2 4 1 36 349.499 5 ↓

Analogs

44609356
44609356
44609357
44609357
44609519
44609519

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Popular Name: (1R)-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(2-methylthiazol-4-yl)methyl]ethanamine (1R)-1-[3-fluoro-4-(4-methylpipe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.42 9.36 -85.78 3 4 2 37 350.507 5 ↓
Hi High (pH 8-9.5) 2.42 5.88 -6.21 1 4 0 31 348.491 5 ↓
Mid Mid (pH 6-8) 2.42 7.01 -43.27 2 4 1 36 349.499 5 ↓

Parameters Provided:

ring.id = 413318
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 = 413318 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=413318&filter.purchasability=annotated

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