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Analogs

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Popular Name: (6R)-N-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (6R)-N-[4-(trifluoromethyl)pyrim…

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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) 1.30 7.35 -11.28 1 6 0 69 284.245 3 ↓

Analogs

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Popular Name: (6S)-N-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (6S)-N-[4-(trifluoromethyl)pyrim…

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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) 1.30 7.35 -11.28 1 6 0 69 284.245 3 ↓

Analogs

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Popular Name: (6R)-N-(4-methoxypyrimidin-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (6R)-N-(4-methoxypyrimidin-2-yl)…

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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) 0.34 4.78 -10.92 1 7 0 78 246.274 3 ↓
Lo Low (pH 4.5-6) 0.34 5.13 -39.66 2 7 1 79 247.282 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N-(4-methoxypyrimidin-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (6S)-N-(4-methoxypyrimidin-2-yl)…

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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) 0.34 4.78 -10.95 1 7 0 78 246.274 3 ↓
Lo Low (pH 4.5-6) 0.34 5.13 -39.65 2 7 1 79 247.282 3 ↓

Analogs

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Popular Name: (6R)-2-isopropyl-N-(4-methoxypyrimidin-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amin (6R)-2-isopropyl-N-(4-methoxypyr…

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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) 1.49 5.73 -11.3 1 7 0 78 288.355 4 ↓
Lo Low (pH 4.5-6) 1.49 6.08 -39.41 2 7 1 79 289.363 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-2-isopropyl-N-(4-methoxypyrimidin-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amin (6S)-2-isopropyl-N-(4-methoxypyr…

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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) 1.49 5.74 -11.31 1 7 0 78 288.355 4 ↓
Lo Low (pH 4.5-6) 1.49 6.09 -39.39 2 7 1 79 289.363 4 ↓

Parameters Provided:

ring.id = 340974
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 = 340974 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=340974&filter.purchasability=annotated

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