UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S)-1-cyclopropyl-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanamine (1S)-1-cyclopropyl-N-[[(1R,5S)-8…

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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) 2.48 7.84 -93.5 3 2 2 21 224.392 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanamine (1R)-1-cyclopropyl-N-[[(1R,5S)-8…

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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) 2.48 7.94 -92.99 3 2 2 21 224.392 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-(1-methylcyclopropyl)ethanamine (1S)-N-[[(1R,5S)-8-methyl-8-azab…

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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) 2.43 8.11 -92.1 3 2 2 21 238.419 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-(1-methylcyclopropyl)ethanamine (1R)-N-[[(1R,5S)-8-methyl-8-azab…

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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) 2.43 8.4 -92.94 3 2 2 21 238.419 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanamine N-(cyclopropylmethyl)-1-[(1S,5R)…

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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) 1.80 7.25 -94.32 3 2 2 21 210.365 4 ↓

Parameters Provided:

ring.id = 585767
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 = 585767 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=585767&filter.purchasability=annotated

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