UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(Cyclobutylmethyl)piperidin-4-amine dihydrochloride 1-(Cyclobutylmethyl)piperidin-4-…

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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) 0.65 2.28 -40.9 3 2 1 31 169.292 2 ↓
Lo Low (pH 4.5-6) 0.65 4.52 -103.86 4 2 2 32 170.3 2 ↓

Analogs

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Popular Name: 1-(cyclobutylmethyl)-N-propyl-piperidin-4-amine 1-(cyclobutylmethyl)-N-propyl-pi…

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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 5.6 -35.58 2 2 1 20 211.373 5 ↓
Lo Low (pH 4.5-6) 2.44 7.83 -102.11 3 2 2 21 212.381 5 ↓

Analogs

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Popular Name: 1-(cyclobutylmethyl)-N-ethyl-piperidin-4-amine 1-(cyclobutylmethyl)-N-ethyl-pip…

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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) 1.94 4.95 -34.83 2 2 1 20 197.346 4 ↓
Lo Low (pH 4.5-6) 1.94 7.2 -100.24 3 2 2 21 198.354 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(cyclobutylmethyl)-N-methyl-piperidin-4-amine 1-(cyclobutylmethyl)-N-methyl-pi…

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) 1.56 5.1 -32.78 2 2 1 16 183.319 3 ↓
Mid Mid (pH 6-8) 1.56 4.11 -35.99 2 2 1 20 183.319 3 ↓
Lo Low (pH 4.5-6) 1.56 6.35 -99.59 3 2 2 21 184.327 3 ↓

Parameters Provided:

ring.id = 543885
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 = 543885 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=543885&filter.purchasability=annotated

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