UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-amino-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-2-phenyl-propanamide (2R)-2-amino-N-[[(7R)-7-bicyclo[…

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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) 2.44 6.36 -9.61 3 3 0 55 280.371 4 ↓
Mid Mid (pH 6-8) 2.44 6.61 -55.51 4 3 1 57 281.379 4 ↓

Analogs

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Popular Name: (2S)-2-amino-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-2-phenyl-propanamide (2S)-2-amino-N-[[(7R)-7-bicyclo[…

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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) 2.44 6.3 -8.67 3 3 0 55 280.371 4 ↓
Mid Mid (pH 6-8) 2.44 6.61 -55.7 4 3 1 57 281.379 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-2-phenyl-propanamide (2R)-2-amino-N-[[(7S)-7-bicyclo[…

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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) 2.44 6.36 -9.63 3 3 0 55 280.371 4 ↓
Mid Mid (pH 6-8) 2.44 6.61 -55.75 4 3 1 57 281.379 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-2-phenyl-propanamide (2S)-2-amino-N-[[(7S)-7-bicyclo[…

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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) 2.44 6.3 -8.55 3 3 0 55 280.371 4 ↓
Mid Mid (pH 6-8) 2.44 6.61 -55.49 4 3 1 57 281.379 4 ↓

Analogs

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Popular Name: 2-(3-aminophenyl)-N-[[(8S)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]acetamide 2-(3-aminophenyl)-N-[[(8S)-8-bic…

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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) 1.86 6.46 -11.17 3 3 0 55 266.344 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-aminophenyl)-N-[[(8R)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]acetamide 2-(3-aminophenyl)-N-[[(8R)-8-bic…

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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) 1.86 6.46 -11.12 3 3 0 55 266.344 4 ↓

Parameters Provided:

ring.id = 30491
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 = 30491 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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