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]-4-methyl-piperidine-4-carboxamide 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) 0.74 4.87 -86.4 4 4 2 50 253.39 2 ↓
Hi High (pH 8-9.5) 0.74 2.45 -41.47 3 4 1 49 252.382 2 ↓

Analogs

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Popular Name: N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-methyl-piperidine-4-carboxamide 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) 0.74 4.53 -87.67 4 4 2 50 253.39 2 ↓
Hi High (pH 8-9.5) 0.74 2.02 -39.94 3 4 1 49 252.382 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.07 5.34 -88.64 4 4 2 50 267.417 3 ↓
Hi High (pH 8-9.5) 1.07 2.92 -43.29 3 4 1 49 266.409 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.07 5.02 -88.47 4 4 2 50 267.417 3 ↓
Hi High (pH 8-9.5) 1.07 2.51 -42.16 3 4 1 49 266.409 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-propyl-piperidine-4-carboxamide 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) 1.63 6.1 -89.18 4 4 2 50 281.444 4 ↓
Hi High (pH 8-9.5) 1.63 3.67 -43.57 3 4 1 49 280.436 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.63 5.71 -89.8 4 4 2 50 281.444 4 ↓
Hi High (pH 8-9.5) 1.63 3.2 -41.62 3 4 1 49 280.436 4 ↓

Parameters Provided:

ring.id = 286926
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 = 286926 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=286926&filter.purchasability=annotated

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