UCSF
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Analogs

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Popular Name: N-(2-bromophenyl)-6-(2-morpholinoethyl)-11H-purino[8,9-b]quinazolin-4-amine N-(2-bromophenyl)-6-(2-morpholin…

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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) 5.35 13.69 -10.83 1 8 0 71 506.408 5 ↓
Mid Mid (pH 6-8) 5.35 15.97 -45.8 2 8 1 73 507.416 5 ↓
Lo Low (pH 4.5-6) 5.35 15.51 -83.24 3 8 2 74 508.424 5 ↓

Analogs

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Popular Name: N-benzyl-6-(2-morpholinoethyl)-11H-purino[8,9-b]quinazolin-4-amine N-benzyl-6-(2-morpholinoethyl)-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) 3.86 12.7 -10.65 1 8 0 71 441.539 6 ↓
Mid Mid (pH 6-8) 3.86 14.97 -44.74 2 8 1 73 442.547 6 ↓
Lo Low (pH 4.5-6) 3.86 15.34 -88.49 3 8 2 74 443.555 6 ↓

Analogs

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Popular Name: 6-(2-morpholinoethyl)-N-phenyl-11H-purino[8,9-b]quinazolin-4-amine 6-(2-morpholinoethyl)-N-phenyl-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) 4.59 12.93 -10.85 1 8 0 71 427.512 5 ↓
Mid Mid (pH 6-8) 4.59 15.2 -45.81 2 8 1 73 428.52 5 ↓
Lo Low (pH 4.5-6) 4.59 15.35 -83.93 3 8 2 74 429.528 5 ↓

Analogs

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Popular Name: N-(2-chlorophenyl)-6-(2-morpholinoethyl)-11H-purino[8,9-b]quinazolin-4-amine N-(2-chlorophenyl)-6-(2-morpholi…

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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) 5.22 13.57 -10.82 1 8 0 71 461.957 5 ↓
Mid Mid (pH 6-8) 5.22 15.86 -45.66 2 8 1 73 462.965 5 ↓
Lo Low (pH 4.5-6) 5.22 15.49 -83.05 3 8 2 74 463.973 5 ↓

Parameters Provided:

ring.id = 464161
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 = 464161 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=464161&filter.purchasability=annotated

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