UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40309036
40309036
44514287
44514287

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Popular Name: 2-[(4-amino-1-piperidyl)methyl]-5-hydroxy-pyran-4-one 2-[(4-amino-1-piperidyl)methyl]-…

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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) -1.16 -0.63 -57.99 4 5 1 81 225.268 2 ↓
Mid Mid (pH 6-8) -1.16 0.23 -85.22 3 5 0 84 224.26 2 ↓
Lo Low (pH 4.5-6) -1.16 2.51 -134.83 4 5 1 85 225.268 2 ↓

Analogs

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Popular Name: 2-[[4-(2-aminoethyl)-1-piperidyl]methyl]-5-hydroxy-pyran-4-one 2-[[4-(2-aminoethyl)-1-piperidyl…

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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) -0.39 3.89 -124.61 4 5 1 85 253.322 4 ↓
Lo Low (pH 4.5-6) -0.39 3.02 -117.06 5 5 2 83 254.33 4 ↓

Analogs

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Popular Name: 5-hydroxy-2-[[4-[2-(methylamino)ethyl]-1-piperidyl]methyl]pyran-4-one 5-hydroxy-2-[[4-[2-(methylamino)…

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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) 0.59 5.77 -120.37 3 5 1 74 267.349 5 ↓
Lo Low (pH 4.5-6) 0.59 4.9 -113.14 4 5 2 71 268.357 5 ↓

Analogs

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Popular Name: 5-hydroxy-2-[[(2S)-2-[2-(methylamino)ethyl]-1-piperidyl]methyl]pyran-4-one 5-hydroxy-2-[[(2S)-2-[2-(methyla…

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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) 0.53 3.94 -81.63 2 5 0 73 266.341 5 ↓
Mid Mid (pH 6-8) 0.53 3.07 -59.71 3 5 1 70 267.349 5 ↓
Lo Low (pH 4.5-6) 0.53 5.57 -132.48 3 5 1 74 267.349 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-hydroxy-2-[[(2R)-2-[2-(methylamino)ethyl]-1-piperidyl]methyl]pyran-4-one 5-hydroxy-2-[[(2R)-2-[2-(methyla…

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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) 0.53 3.48 -84.68 2 5 0 73 266.341 5 ↓
Mid Mid (pH 6-8) 0.53 2.61 -55.41 3 5 1 70 267.349 5 ↓
Lo Low (pH 4.5-6) 0.53 5.63 -132.1 3 5 1 74 267.349 5 ↓

Parameters Provided:

ring.id = 110177
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 = 110177 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=110177&filter.purchasability=annotated

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