UCSF
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Analogs

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Popular Name: N-cyclopentyl-N-methyl-azetidin-3-amine N-cyclopentyl-N-methyl-azetidin-…

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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) 1.38 1.75 -36.66 2 2 1 20 155.265 2 ↓
Hi High (pH 8-9.5) 1.38 0.07 -0.9 1 2 0 15 154.257 2 ↓
Mid Mid (pH 6-8) 1.38 2.59 -31.36 2 2 1 16 155.265 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopentyl-N-ethyl-azetidin-3-amine N-cyclopentyl-N-ethyl-azetidin-3…

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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) 1.75 4.65 -108.99 3 2 2 21 170.3 3 ↓
Hi High (pH 8-9.5) 1.75 0.89 -0.75 1 2 0 15 168.284 3 ↓
Mid Mid (pH 6-8) 1.75 2.98 -30.33 2 2 1 16 169.292 3 ↓

Analogs

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Popular Name: 2-[azetidin-3-yl(cyclopentyl)amino]acetamide 2-[azetidin-3-yl(cyclopentyl)ami…

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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) 0.11 -1.23 -40.44 4 4 1 63 198.29 4 ↓
Hi High (pH 8-9.5) 0.11 -2.91 -7.71 3 4 0 58 197.282 4 ↓
Mid Mid (pH 6-8) 0.11 -0.78 -37.07 4 4 1 60 198.29 4 ↓

Parameters Provided:

ring.id = 370862
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 = 370862 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=370862&filter.purchasability=annotated

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