UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[4-(3-fluoro-2-pyridyl)piperazin-1-yl]pyridin-3-amine 4-[4-(3-fluoro-2-pyridyl)piperaz…

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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) 1.19 5.68 -32.83 3 5 1 60 274.323 2 ↓
Lo Low (pH 4.5-6) 1.19 6.15 -75.27 4 5 2 61 275.331 2 ↓

Analogs

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Popular Name: 4-[4-(2-pyridyl)piperazin-1-yl]pyridine-2-carbonitrile 4-[4-(2-pyridyl)piperazin-1-yl]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) 1.65 7.3 -39.31 1 5 1 57 266.328 2 ↓
Mid Mid (pH 6-8) 1.65 6.99 -9.89 0 5 0 56 265.32 2 ↓

Analogs

36226184
36226184
36226185
36226185

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Popular Name: 1-(3-methyl-5-nitro-2-pyridyl)-4-(4-pyridyl)piperazine 1-(3-methyl-5-nitro-2-pyridyl)-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) 1.95 8.63 -37.4 1 7 1 79 300.342 3 ↓

Analogs

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Popular Name: 4-[4-(2-pyridyl)piperazin-1-yl]pyridine-2-carboxylic 4-[4-(2-pyridyl)piperazin-1-yl]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) 1.47 7.97 -67.76 2 6 1 75 285.327 3 ↓
Mid Mid (pH 6-8) 1.47 7.66 -35.71 1 6 0 74 284.319 3 ↓

Parameters Provided:

ring.id = 145419
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 = 145419 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=145419&filter.purchasability=annotated

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