UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4917665
4917665
5096381
5096381

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Popular Name: (2S)-2-(4-benzylpiperazin-1-yl)-N-(2-thienylmethyl)propanamide (2S)-2-(4-benzylpiperazin-1-yl)-…

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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) 2.37 7.58 -38.67 2 4 1 37 344.504 6 ↓
Hi High (pH 8-9.5) 2.37 5.36 -8.36 1 4 0 36 343.496 6 ↓

Analogs

4917665
4917665
5096381
5096381

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-benzylpiperazin-1-yl)-N-(2-thienylmethyl)propanamide (2R)-2-(4-benzylpiperazin-1-yl)-…

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) 2.37 7.56 -36.66 2 4 1 37 344.504 6 ↓
Hi High (pH 8-9.5) 2.37 4.87 -8.62 1 4 0 36 343.496 6 ↓

Parameters Provided:

ring.id = 24668
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 = 24668 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=24668&filter.purchasability=annotated

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