UCSF
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Analogs

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Popular Name: 3-(2-methoxy-3-pyridyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine 3-(2-methoxy-3-pyridyl)-5,6,7,8-…

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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) 0.21 2.48 -62.49 2 6 1 69 232.267 2 ↓
Mid Mid (pH 6-8) 0.21 1.12 -15.59 1 6 0 65 231.259 2 ↓

Analogs

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Popular Name: (8R)-3-(2-methoxy-3-pyridyl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (8R)-3-(2-methoxy-3-pyridyl)-8-m…

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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) 0.77 3.03 -59.84 2 6 1 69 246.294 2 ↓
Mid Mid (pH 6-8) 0.77 1.77 -15.82 1 6 0 65 245.286 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-3-(2-methoxy-3-pyridyl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (8S)-3-(2-methoxy-3-pyridyl)-8-m…

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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) 0.77 3.02 -59.86 2 6 1 69 246.294 2 ↓
Mid Mid (pH 6-8) 0.77 1.72 -15.15 1 6 0 65 245.286 2 ↓

Parameters Provided:

ring.id = 216816
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 = 216816 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=216816&filter.purchasability=annotated

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