UCSF
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Analogs

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Popular Name: N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2-(4-piperidyl)ethanesulfonamide N-[(1R,8R)-2,3,5,6,7,8-hexahydro…

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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) 0.67 3.75 -95.74 4 5 2 67 303.472 5 ↓
Hi High (pH 8-9.5) 0.67 1.22 -50.83 3 5 1 66 302.464 5 ↓

Analogs

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Popular Name: N-[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2-(4-piperidyl)ethanesulfonamide N-[(1R,8S)-2,3,5,6,7,8-hexahydro…

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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) 0.67 3.31 -97.96 4 5 2 67 303.472 5 ↓
Hi High (pH 8-9.5) 0.67 0.73 -51.04 3 5 1 66 302.464 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2-(4-piperidyl)ethanesulfonamide N-[(1S,8R)-2,3,5,6,7,8-hexahydro…

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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) 0.67 3.3 -96.61 4 5 2 67 303.472 5 ↓
Hi High (pH 8-9.5) 0.67 0.74 -51.42 3 5 1 66 302.464 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2-(4-piperidyl)ethanesulfonamide N-[(1S,8S)-2,3,5,6,7,8-hexahydro…

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) 0.67 3.38 -99.74 4 5 2 67 303.472 5 ↓
Hi High (pH 8-9.5) 0.67 0.83 -49.68 3 5 1 66 302.464 5 ↓

Parameters Provided:

ring.id = 589962
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 = 589962 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=589962&filter.purchasability=annotated

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