UCSF
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]indolizine-1-carbonitrile 2-[[(2S,6R)-2,6-dimethylpiperazi…

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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) 1.40 5.78 -40.68 2 4 1 48 269.372 2 ↓
Hi High (pH 8-9.5) 1.40 4.44 -9.75 1 4 0 43 268.364 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]indolizine-1-carbonitrile 2-[[(2S,6S)-2,6-dimethylpiperazi…

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) 1.40 6.75 -43.96 2 4 1 48 269.372 2 ↓
Hi High (pH 8-9.5) 1.40 5.57 -10.18 1 4 0 43 268.364 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(2R,6R)-2,6-dimethylpiperazin-1-yl]methyl]indolizine-1-carbonitrile 2-[[(2R,6R)-2,6-dimethylpiperazi…

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) 1.40 6.23 -40 2 4 1 48 269.372 2 ↓
Hi High (pH 8-9.5) 1.40 5.07 -9.78 1 4 0 43 268.364 2 ↓

Parameters Provided:

ring.id = 191568
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 = 191568 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=191568&filter.purchasability=annotated

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