UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12090924
12090924
12090929
12090929

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2-methyl-6,7-dihydro-5H-indol-4-one 1-[(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) 1.95 8.95 -54.24 1 3 1 26 259.373 1 ↓
Hi High (pH 8-9.5) 1.95 6.52 -10.25 0 3 0 25 258.365 1 ↓

Analogs

12090924
12090924
12090929
12090929

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2-methyl-6,7-dihydro-5H-indol-4-one 1-[(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) 1.95 8.97 -50.82 1 3 1 26 259.373 1 ↓
Hi High (pH 8-9.5) 1.95 6.47 -10.77 0 3 0 25 258.365 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-6,7-dihydro-5H-indol-4-one 1-[(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) 1.73 8.72 -51.62 1 3 1 26 245.346 1 ↓
Hi High (pH 8-9.5) 1.73 6.3 -9.61 0 3 0 25 244.338 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-6,7-dihydro-5H-indol-4-one 1-[(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) 1.73 8.72 -49.95 1 3 1 26 245.346 1 ↓
Hi High (pH 8-9.5) 1.73 6.22 -10.66 0 3 0 25 244.338 1 ↓

Analogs

12090929
12090929
12090924
12090924

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2,6,6-trimethyl-5,7-dihydroindol-4-one 1-[(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) 2.84 9.87 -54.48 1 3 1 26 287.427 1 ↓
Hi High (pH 8-9.5) 2.84 7.44 -9.7 0 3 0 25 286.419 1 ↓

Analogs

12090929
12090929
12090924
12090924

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2,6,6-trimethyl-5,7-dihydroindol-4-one 1-[(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) 2.84 9.89 -50.82 1 3 1 26 287.427 1 ↓
Hi High (pH 8-9.5) 2.84 7.39 -10.13 0 3 0 25 286.419 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-6,6-dimethyl-5,7-dihydroindol-4-one 1-[(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) 2.62 9.64 -51.75 1 3 1 26 273.4 1 ↓
Hi High (pH 8-9.5) 2.62 7.21 -9.01 0 3 0 25 272.392 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-6,6-dimethyl-5,7-dihydroindol-4-one 1-[(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) 2.62 9.65 -50.08 1 3 1 26 273.4 1 ↓
Hi High (pH 8-9.5) 2.62 7.14 -10.08 0 3 0 25 272.392 1 ↓

Parameters Provided:

ring.id = 571623
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 = 571623 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=571623&filter.purchasability=annotated

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