UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]pyrazine-2-carboxamidine 3-[4-(pyrrolidin-1-ylmethyl)-1-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) 0.29 5.76 -81.72 5 6 2 85 290.415 4 ↓
Mid Mid (pH 6-8) 0.29 6.37 -35.83 4 6 1 83 289.407 4 ↓

Analogs

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Popular Name: 3-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]pyrazine-2-carboxylic 3-[4-(pyrrolidin-1-ylmethyl)-1-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 8.52 -68.54 1 6 0 74 290.367 4 ↓

Analogs

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Popular Name: 3-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]pyrazine-2-carbothioamide 3-[4-(pyrrolidin-1-ylmethyl)-1-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) 1.70 6.84 -36.32 3 5 1 59 306.459 4 ↓

Analogs

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Popular Name: [3-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]pyrazin-2-yl]methanamine [3-[4-(pyrrolidin-1-ylmethyl)-1-…

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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) 1.09 5.65 -95.07 4 5 2 61 277.416 4 ↓
Mid Mid (pH 6-8) 1.09 5.25 -37.17 3 5 1 59 276.408 4 ↓

Parameters Provided:

ring.id = 14023
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 = 14023 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=14023&filter.purchasability=annotated

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