UCSF
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Analogs

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Popular Name: N'-cyclohexyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butanediamide N'-cyclohexyl-N-([1,2,4]triazolo…

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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) 2.00 7.94 -14.77 2 7 0 92 315.377 4 ↓
Hi High (pH 8-9.5) 2.00 7.5 -61.64 1 7 -1 95 314.369 5 ↓

Analogs

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Popular Name: N'-cyclohexyl-N-(5-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)butanediamide N'-cyclohexyl-N-(5-methoxy-[1,2,…

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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) 2.17 7.02 -16.83 2 8 0 101 345.403 5 ↓
Hi High (pH 8-9.5) 2.18 6.47 -65.05 1 8 -1 104 344.395 6 ↓

Analogs

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Popular Name: N'-cyclohexyl-N-(5-ethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)butanediamide N'-cyclohexyl-N-(5-ethoxy-[1,2,4…

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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) 2.55 7.94 -16.75 2 8 0 101 359.43 6 ↓
Hi High (pH 8-9.5) 2.56 7.4 -64.84 1 8 -1 104 358.422 7 ↓

Parameters Provided:

ring.id = 386436
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 = 386436 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=386436&filter.purchasability=annotated

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