UCSF
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Analogs

14246803
14246803

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Popular Name: 2-[[(2R)-2-(2-chlorophenyl)-2-diethylamino-ethyl]amino]-7-methyl-[1,3,4]thiadiazolo[2,3-b]pyrimidin- 2-[[(2R)-2-(2-chlorophenyl)-2-di…

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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) 3.65 10.13 -48.77 2 6 1 64 392.936 7 ↓

Analogs

14246802
14246802

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Popular Name: 2-[[(2S)-2-(2-chlorophenyl)-2-diethylamino-ethyl]amino]-7-methyl-[1,3,4]thiadiazolo[2,3-b]pyrimidin- 2-[[(2S)-2-(2-chlorophenyl)-2-di…

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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) 3.65 10.17 -50.97 2 6 1 64 392.936 7 ↓

Analogs

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Popular Name: 2-[2-(3-fluorophenyl)ethyl-propyl-amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 2-[2-(3-fluorophenyl)ethyl-propy…

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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) 3.28 10.22 -16.87 0 5 0 51 332.404 6 ↓
Lo Low (pH 4.5-6) 3.28 10.67 -43.59 1 5 1 52 333.412 6 ↓

Parameters Provided:

ring.id = 239542
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 = 239542 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=239542&filter.purchasability=annotated

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