UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44687080
44687080
44687083
44687083
44687085
44687085
44687087
44687087

Draw Identity 99% 90% 80% 70%

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

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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) 2.51 7.12 -37.1 2 3 1 29 352.296 2 ↓
Hi High (pH 8-9.5) 2.51 6.58 -2.52 1 3 0 24 351.288 2 ↓
Lo Low (pH 4.5-6) 2.51 9.06 -31.96 2 3 1 26 352.296 2 ↓

Analogs

44687080
44687080
44687083
44687083
44687085
44687085
44687087
44687087

Draw Identity 99% 90% 80% 70%

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

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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) 2.51 6.75 -35.61 2 3 1 29 352.296 2 ↓
Hi High (pH 8-9.5) 2.51 6.46 -3.25 1 3 0 24 351.288 2 ↓
Lo Low (pH 4.5-6) 2.51 8.94 -33.5 2 3 1 26 352.296 2 ↓

Analogs

44687080
44687080
44687083
44687083
44687085
44687085
44687087
44687087

Draw Identity 99% 90% 80% 70%

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

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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) 2.51 6.31 -39.02 2 3 1 29 352.296 2 ↓
Hi High (pH 8-9.5) 2.51 5.86 -2.73 1 3 0 24 351.288 2 ↓
Lo Low (pH 4.5-6) 2.51 8.37 -31.17 2 3 1 26 352.296 2 ↓

Analogs

44687080
44687080
44687083
44687083
44687085
44687085
44687087
44687087

Draw Identity 99% 90% 80% 70%

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

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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) 2.51 6.73 -36.9 2 3 1 29 352.296 2 ↓
Hi High (pH 8-9.5) 2.51 5.9 -3.36 1 3 0 24 351.288 2 ↓
Lo Low (pH 4.5-6) 2.51 8.41 -33.83 2 3 1 26 352.296 2 ↓

Analogs

44687111
44687111
44687114
44687114
44687117
44687117
44687120
44687120

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8R)-N-[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1 (1R,8R)-N-[(5S)-9-methyl-2,3,4,5…

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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) 2.13 7.25 -32.94 2 3 1 29 287.427 2 ↓
Lo Low (pH 4.5-6) 2.13 9.73 -97.63 3 3 2 30 288.435 2 ↓

Analogs

44687111
44687111
44687114
44687114
44687117
44687117
44687120
44687120

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8R)-N-[(5R)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1 (1R,8R)-N-[(5R)-9-methyl-2,3,4,5…

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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) 2.13 6.86 -31.77 2 3 1 29 287.427 2 ↓
Lo Low (pH 4.5-6) 2.13 9.34 -99.01 3 3 2 30 288.435 2 ↓

Analogs

44687111
44687111
44687114
44687114
44687117
44687117
44687120
44687120

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1 (1S,8R)-N-[(5S)-9-methyl-2,3,4,5…

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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) 2.13 6.45 -34.41 2 3 1 29 287.427 2 ↓
Lo Low (pH 4.5-6) 2.13 8.95 -96.65 3 3 2 30 288.435 2 ↓

Analogs

44687111
44687111
44687114
44687114
44687117
44687117
44687120
44687120

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-[(5R)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1 (1S,8R)-N-[(5R)-9-methyl-2,3,4,5…

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) 2.13 6.83 -32.72 2 3 1 29 287.427 2 ↓
Lo Low (pH 4.5-6) 2.13 9.34 -99.92 3 3 2 30 288.435 2 ↓

Parameters Provided:

ring.id = 564959
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 = 564959 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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