UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42749420
42749420
22816071
22816071
22816077
22816077

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Popular Name: [4-[(2-methylthiazol-4-yl)methyl]piperazin-1-yl]-[(2S)-2-piperidyl]methanone [4-[(2-methylthiazol-4-yl)methyl…

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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) 0.52 3.92 -37.26 2 5 1 53 309.459 3 ↓
Hi High (pH 8-9.5) 0.52 2.68 -11.57 1 5 0 48 308.451 3 ↓
Mid Mid (pH 6-8) 0.52 6.16 -92.24 3 5 2 54 310.467 3 ↓

Analogs

42749420
42749420
22816071
22816071
22816077
22816077

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(2-methylthiazol-4-yl)methyl]piperazin-1-yl]-[(2R)-2-piperidyl]methanone [4-[(2-methylthiazol-4-yl)methyl…

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) 0.52 3.9 -40.26 2 5 1 53 309.459 3 ↓
Hi High (pH 8-9.5) 0.52 2.65 -10.97 1 5 0 48 308.451 3 ↓
Mid Mid (pH 6-8) 0.52 6.14 -97.85 3 5 2 54 310.467 3 ↓

Parameters Provided:

ring.id = 340772
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 = 340772 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=340772&filter.purchasability=annotated

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