UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[[[(8S)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methylamino]methyl]-6-bromo-phenol 2-[[[(8S)-8-bicyclo[4.2.0]octa-1…

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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) 3.58 6.06 -6.63 2 2 0 32 318.214 4 ↓
Hi High (pH 8-9.5) 3.58 6.82 -44.15 1 2 -1 35 317.206 4 ↓
Hi High (pH 8-9.5) 3.58 8.21 -36.69 2 2 0 40 318.214 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[[(8R)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methylamino]methyl]-6-bromo-phenol 2-[[[(8R)-8-bicyclo[4.2.0]octa-1…

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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) 3.58 6.06 -5.73 2 2 0 32 318.214 4 ↓
Hi High (pH 8-9.5) 3.58 6.82 -40.45 1 2 -1 35 317.206 4 ↓
Hi High (pH 8-9.5) 3.58 8.21 -31.78 2 2 0 40 318.214 4 ↓

Analogs

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Popular Name: (1S)-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-(2,4-dibromophenyl)ethanamine (1S)-N-[[(7R)-7-bicyclo[4.2.0]oc…

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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) 5.19 10.2 -3.39 1 1 0 12 395.138 4 ↓
Lo Low (pH 4.5-6) 5.19 11.33 -46.83 2 1 1 17 396.146 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-(2,4-dibromophenyl)ethanamine (1R)-N-[[(7R)-7-bicyclo[4.2.0]oc…

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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) 5.19 10.33 -4.11 1 1 0 12 395.138 4 ↓
Lo Low (pH 4.5-6) 5.19 11.32 -47.24 2 1 1 17 396.146 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-(2,4-dibromophenyl)ethanamine (1S)-N-[[(7S)-7-bicyclo[4.2.0]oc…

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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) 5.19 10.2 -3.17 1 1 0 12 395.138 4 ↓
Lo Low (pH 4.5-6) 5.19 11.33 -47.47 2 1 1 17 396.146 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-(2,4-dibromophenyl)ethanamine (1R)-N-[[(7S)-7-bicyclo[4.2.0]oc…

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) 5.19 10.33 -3.13 1 1 0 12 395.138 4 ↓
Lo Low (pH 4.5-6) 5.19 11.33 -46.48 2 1 1 17 396.146 4 ↓

Parameters Provided:

ring.id = 540599
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 = 540599 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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