UCSF
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Analogs

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Popular Name: 4-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-N-(2-ethyl-4-methyl-pyrazol-3-yl)benzamide 4-(1,4-diazabicyclo[3.2.2]nonan-…

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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) 2.24 8.21 -48.02 2 6 1 55 368.505 5 ↓
Hi High (pH 8-9.5) 2.24 5.58 -9.76 1 6 0 53 367.497 5 ↓
Lo Low (pH 4.5-6) 2.24 7.74 -48.22 2 6 1 55 368.505 5 ↓

Analogs

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Popular Name: 4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-morpholino-pyrimidin-2-amine 4-(1,4-diazabicyclo[3.2.2]nonan-…

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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 7.53 -43.77 3 7 1 72 305.406 2 ↓
Hi High (pH 8-9.5) 0.61 5.53 -7.4 2 7 0 71 304.398 2 ↓

Analogs

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Popular Name: 1,4-diazabicyclo[3.2.2]nonan-4-yl-[2-[(2-methoxy-4-methyl-phenoxy)methyl]oxazol-4-yl]methanone 1,4-diazabicyclo[3.2.2]nonan-4-y…

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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) 2.11 7.15 -45.08 1 7 1 69 372.445 5 ↓
Hi High (pH 8-9.5) 2.11 5.4 -11.88 0 7 0 68 371.437 5 ↓

Parameters Provided:

ring.id = 259203
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 = 259203 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=259203&filter.purchasability=annotated

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