UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(2-isopropoxyethyl)-2-[(2R)-3-oxo-1-(2-pyridylmethyl)piperazin-2-yl]acetamide N-(2-isopropoxyethyl)-2-[(2R)-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) 0.85 1.76 -15.26 2 7 0 84 334.42 8 ↓
Lo Low (pH 4.5-6) 0.85 2.45 -44.52 3 7 1 85 335.428 8 ↓

Analogs

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Popular Name: N-(2-isopropoxyethyl)-2-[(2S)-3-oxo-1-(2-pyridylmethyl)piperazin-2-yl]acetamide N-(2-isopropoxyethyl)-2-[(2S)-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) 0.85 2.09 -11.98 2 7 0 84 334.42 8 ↓
Lo Low (pH 4.5-6) 0.85 2.12 -38.8 3 7 1 85 335.428 8 ↓

Analogs

12434831
12434831
12434832
12434832

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Popular Name: methyl 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) 0.22 2.52 -17.05 2 8 0 101 348.403 9 ↓
Lo Low (pH 4.5-6) 0.22 3.21 -46.95 3 8 1 102 349.411 9 ↓

Analogs

12434831
12434831
12434832
12434832

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Popular Name: methyl 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) 0.22 2.84 -15.32 2 8 0 101 348.403 9 ↓
Lo Low (pH 4.5-6) 0.22 2.87 -45.23 3 8 1 102 349.411 9 ↓

Analogs

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Popular Name: 2-[[(2R)-2-butyl-4-methyl-3-oxo-piperazin-1-yl]methyl]pyridine-3-carboxylic 2-[[(2R)-2-butyl-4-methyl-3-oxo-…

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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) 1.62 7.73 -34.16 1 6 0 78 305.378 6 ↓
Mid Mid (pH 6-8) 1.62 5.88 -44.63 0 6 -1 77 304.37 6 ↓

Analogs

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Popular Name: 2-[[(2S)-2-butyl-4-methyl-3-oxo-piperazin-1-yl]methyl]pyridine-3-carboxylic 2-[[(2S)-2-butyl-4-methyl-3-oxo-…

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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) 1.62 7.62 -32.34 1 6 0 78 305.378 6 ↓
Mid Mid (pH 6-8) 1.62 5.94 -45.76 0 6 -1 77 304.37 6 ↓

Parameters Provided:

ring.id = 320824
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 = 320824 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=320824&filter.purchasability=annotated

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