UCSF
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Analogs

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Popular Name: 2-(6-chloropyrazin-2-yl)sulfanylpyrimidin-4-ol 2-(6-chloropyrazin-2-yl)sulfanyl…

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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) 1.29 2.51 -10.42 1 5 0 72 240.675 2 ↓
Mid Mid (pH 6-8) 1.75 0.8 -47.2 0 5 -1 75 239.667 2 ↓
Lo Low (pH 4.5-6) 1.29 2.2 -24.55 1 5 0 72 240.675 2 ↓

Analogs

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Popular Name: 2-(6-chloropyrazin-2-yl)sulfanyl-6-propyl-1H-pyrimidin-4-one 2-(6-chloropyrazin-2-yl)sulfanyl…

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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) 2.81 4.6 -9.99 1 5 0 72 282.756 4 ↓
Mid Mid (pH 6-8) 3.27 2.97 -48.96 0 5 -1 75 281.748 4 ↓
Mid Mid (pH 6-8) 2.81 4.29 -21.63 1 5 0 72 282.756 4 ↓

Analogs

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Popular Name: 2-(6-chloropyrazin-2-yl)sulfanyl-6-methyl-1H-pyrimidin-4-one 2-(6-chloropyrazin-2-yl)sulfanyl…

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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) 1.73 3.09 -10.43 1 5 0 72 254.702 2 ↓
Mid Mid (pH 6-8) 1.73 2.77 -23.04 1 5 0 72 254.702 2 ↓
Mid Mid (pH 6-8) 2.19 1.4 -49 0 5 -1 75 253.694 2 ↓

Parameters Provided:

ring.id = 130463
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 = 130463 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=130463&filter.purchasability=annotated

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