UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5R)-8-bromo-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-[(1S)-1-(4-methyl…

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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) 1.56 9.22 -39.73 2 5 1 57 352.256 3 ↓
Hi High (pH 8-9.5) 1.56 8.36 -12.34 1 5 0 52 351.248 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-bromo-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-[(1R)-1-(4-methyl…

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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) 1.56 9 -34.95 2 5 1 57 352.256 3 ↓
Hi High (pH 8-9.5) 1.56 8.28 -13.34 1 5 0 52 351.248 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-8-bromo-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-8-bromo-N-[(1S)-1-(4-methyl…

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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) 1.56 9 -34.82 2 5 1 57 352.256 3 ↓
Hi High (pH 8-9.5) 1.56 8.11 -13.69 1 5 0 52 351.248 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-8-bromo-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-8-bromo-N-[(1R)-1-(4-methyl…

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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) 1.56 9.21 -39.87 2 5 1 57 352.256 3 ↓
Hi High (pH 8-9.5) 1.56 8.41 -13.2 1 5 0 52 351.248 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-9-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-9-methyl-N-[(1S)-1-(4-methy…

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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) 1.17 9.14 -31.83 2 5 1 57 287.387 3 ↓
Hi High (pH 8-9.5) 1.17 8.4 -12.77 1 5 0 52 286.379 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-9-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-9-methyl-N-[(1S)-1-(4-methy…

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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) 1.17 9.33 -35.73 2 5 1 57 287.387 3 ↓
Hi High (pH 8-9.5) 1.17 8.52 -12.67 1 5 0 52 286.379 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-9-methyl-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-9-methyl-N-[(1R)-1-(4-methy…

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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) 1.17 9.34 -35.88 2 5 1 57 287.387 3 ↓
Hi High (pH 8-9.5) 1.17 8.49 -12.13 1 5 0 52 286.379 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-9-methyl-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-9-methyl-N-[(1R)-1-(4-methy…

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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) 1.17 9.1 -31.93 2 5 1 57 287.387 3 ↓
Hi High (pH 8-9.5) 1.17 8.23 -12.98 1 5 0 52 286.379 3 ↓

Parameters Provided:

ring.id = 558049
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 = 558049 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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