UCSF
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Analogs

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Popular Name: 7-[[cyclopropyl(methyl)amino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 7-[[cyclopropyl(methyl)amino]met…

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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) 0.57 6.54 -44.15 1 5 1 52 251.335 3 ↓

Analogs

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Popular Name: 2-[cyclopropyl-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic 2-[cyclopropyl-[(2-ethyl-5-oxo-[…

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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) -0.52 7.11 -41.08 1 7 0 92 308.363 6 ↓
Hi High (pH 8-9.5) -0.52 5.27 -54.98 0 7 -1 91 307.355 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[cyclopropyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic 2-[cyclopropyl-[(5-oxo-[1,3,4]th…

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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) -0.81 5.55 -42.68 1 7 0 92 280.309 5 ↓
Hi High (pH 8-9.5) -0.81 3.72 -56.57 0 7 -1 91 279.301 5 ↓

Parameters Provided:

ring.id = 545022
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 = 545022 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=545022&filter.purchasability=annotated

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