UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-(3-hydroxyprop-1-ynyl)-N-[2-(4-pyridyl)ethyl]pyridine-3-carboxamide 5-(3-hydroxyprop-1-ynyl)-N-[2-(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) -0.04 2.66 -15.59 2 5 0 75 281.315 4 ↓
Lo Low (pH 4.5-6) -0.04 3.12 -44.57 3 5 1 76 282.323 4 ↓

Analogs

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Popular Name: 5-(3-aminoprop-1-ynyl)-N-[2-(4-pyridyl)ethyl]pyridine-3-carboxamide 5-(3-aminoprop-1-ynyl)-N-[2-(4-p…

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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) -0.61 3.37 -57.56 4 5 1 83 281.339 4 ↓
Mid Mid (pH 6-8) -0.61 2.96 -13.42 3 5 0 81 280.331 4 ↓
Lo Low (pH 4.5-6) -0.61 3.82 -92.76 5 5 2 84 282.347 4 ↓

Analogs

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Popular Name: 5-bromo-N-methyl-N-[2-(4-pyridyl)ethyl]pyridine-3-carboxamide 5-bromo-N-methyl-N-[2-(4-pyridyl…

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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) 1.14 6.22 -9.86 0 4 0 46 320.19 4 ↓
Lo Low (pH 4.5-6) 1.14 6.68 -38.5 1 4 1 47 321.198 4 ↓

Analogs

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Popular Name: 5-bromo-N-[2-(4-pyridyl)ethyl]pyridine-3-carboxamide 5-bromo-N-[2-(4-pyridyl)ethyl]py…

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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) 1.36 4.46 -11.44 1 4 0 55 306.163 4 ↓
Lo Low (pH 4.5-6) 1.36 4.92 -40.49 2 4 1 56 307.171 4 ↓

Analogs

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Popular Name: N-methyl-N-[2-(4-pyridyl)ethyl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide N-methyl-N-[2-(4-pyridyl)ethyl]-…

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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) 4.62 7.47 -14.86 0 4 0 46 341.358 6 ↓
Lo Low (pH 4.5-6) 4.62 7.93 -42.88 1 4 1 47 342.366 6 ↓

Analogs

24481611
24481611
24567332
24567332

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Popular Name: N-[2-(4-pyridyl)ethyl]-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide N-[2-(4-pyridyl)ethyl]-2-(2,2,2-…

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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) 1.68 4.99 -18.13 1 5 0 64 325.29 7 ↓
Lo Low (pH 4.5-6) 1.68 5.44 -45.59 2 5 1 65 326.298 7 ↓

Parameters Provided:

ring.id = 3259
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 = 3259 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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