UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

49751920
49751920
20181144
20181144
20181143
20181143
38364069
38364069
38364070
38364070

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Popular Name: (2S)-2-benzyl-3-(4-cyclopropylpiperazin-1-yl)-3-oxo-propanenitrile (2S)-2-benzyl-3-(4-cyclopropylpi…

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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) 1.88 7.08 -7.78 0 4 0 47 283.375 4 ↓
Mid Mid (pH 6-8) 1.88 9.27 -40.49 1 4 1 49 284.383 4 ↓

Analogs

49751920
49751920
20181144
20181144
20181143
20181143
38364069
38364069
38364070
38364070

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-benzyl-3-(4-cyclopropylpiperazin-1-yl)-3-oxo-propanenitrile (2R)-2-benzyl-3-(4-cyclopropylpi…

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) 1.88 6.91 -7.85 0 4 0 47 283.375 4 ↓
Mid Mid (pH 6-8) 1.88 9.28 -40.56 1 4 1 49 284.383 4 ↓

Parameters Provided:

ring.id = 9212
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 = 9212 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=9212&filter.purchasability=annotated

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