UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(6-methyl-3-pyridyl)methyl]-2-piperazin-1-yl-acetamide N-[(6-methyl-3-pyridyl)methyl]-2…

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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) -0.54 1.17 -43.43 3 5 1 62 249.338 4 ↓
Hi High (pH 8-9.5) -0.54 -0.2 -8.96 2 5 0 57 248.33 4 ↓
Lo Low (pH 4.5-6) -0.54 1.6 -81.68 4 5 2 63 250.346 4 ↓

Analogs

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Popular Name: (2R)-N-[(6-methyl-3-pyridyl)methyl]-2-piperazin-1-yl-propanamide (2R)-N-[(6-methyl-3-pyridyl)meth…

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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) -0.71 1.5 -42.91 3 5 1 62 263.365 4 ↓
Hi High (pH 8-9.5) -0.71 0.15 -8.71 2 5 0 57 262.357 4 ↓
Lo Low (pH 4.5-6) -0.71 1.93 -81.21 4 5 2 63 264.373 4 ↓

Analogs

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Popular Name: (2S)-N-[(6-methyl-3-pyridyl)methyl]-2-piperazin-1-yl-propanamide (2S)-N-[(6-methyl-3-pyridyl)meth…

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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) -0.71 1.5 -42.96 3 5 1 62 263.365 4 ↓
Hi High (pH 8-9.5) -0.71 0.14 -8.83 2 5 0 57 262.357 4 ↓
Lo Low (pH 4.5-6) -0.71 1.93 -81.13 4 5 2 63 264.373 4 ↓

Analogs

36771650
36771650
20269872
20269872
36771648
36771648
36771649
36771649
36771660
36771660

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Popular Name: N-isopropyl-2-piperazin-1-yl-N-(3-pyridylmethyl)acetamide N-isopropyl-2-piperazin-1-yl-N-(…

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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) -0.17 3.75 -42.36 2 5 1 53 277.392 5 ↓
Hi High (pH 8-9.5) -0.17 2.38 -10.71 1 5 0 48 276.384 5 ↓
Lo Low (pH 4.5-6) -0.17 4.22 -81.31 3 5 2 54 278.4 5 ↓

Parameters Provided:

ring.id = 18096
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 = 18096 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=18096&filter.purchasability=annotated

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