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Analogs

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Popular Name: 1-methylsulfonyl-4-[(5-nitropyrazol-1-yl)methyl]-1,4-diazepane 1-methylsulfonyl-4-[(5-nitropyra…

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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) 0.02 2.67 -12.37 0 9 0 104 303.344 4 ↓
Lo Low (pH 4.5-6) 0.02 4.81 -42.75 1 9 1 105 304.352 4 ↓

Analogs

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Popular Name: 1-[(4-bromopyrazol-1-yl)methyl]-4-methylsulfonyl-1,4-diazepane 1-[(4-bromopyrazol-1-yl)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) 0.68 1.99 -13.75 0 6 0 58 337.243 3 ↓
Lo Low (pH 4.5-6) 0.68 4.04 -50.35 1 6 1 60 338.251 3 ↓

Analogs

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Popular Name: 1-[(4-chloropyrazol-1-yl)methyl]-4-methylsulfonyl-1,4-diazepane 1-[(4-chloropyrazol-1-yl)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) 0.55 1.88 -13.78 0 6 0 58 292.792 3 ↓
Lo Low (pH 4.5-6) 0.55 3.94 -50.37 1 6 1 60 293.8 3 ↓

Parameters Provided:

ring.id = 167738
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 = 167738 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=167738&filter.purchasability=annotated

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