UCSF
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Analogs

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Popular Name: 6-[[(1S)-1-(2-pyridyl)ethyl]amino]-1,4-dihydroquinoxaline-2,3-dione 6-[[(1S)-1-(2-pyridyl)ethyl]amin…

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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) 0.36 3.26 -13.84 3 6 0 91 282.303 3 ↓
Lo Low (pH 4.5-6) 0.36 3.42 -49.25 4 6 1 92 283.311 3 ↓

Analogs

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Popular Name: 6-[[(1R)-1-(2-pyridyl)ethyl]amino]-1,4-dihydroquinoxaline-2,3-dione 6-[[(1R)-1-(2-pyridyl)ethyl]amin…

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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) 0.36 3.25 -13.85 3 6 0 91 282.303 3 ↓
Lo Low (pH 4.5-6) 0.36 3.42 -49.19 4 6 1 92 283.311 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(2-pyridylmethylamino)-1,4-dihydroquinoxaline-2,3-dione 6-(2-pyridylmethylamino)-1,4-dih…

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Activity (Go SEA)

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) -0.20 2.26 -14 3 6 0 91 268.276 3 ↓
Lo Low (pH 4.5-6) -0.20 2.67 -49.32 4 6 1 92 269.284 3 ↓

Parameters Provided:

ring.id = 134617
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 = 134617 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=134617&filter.purchasability=annotated

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