UCSF
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Analogs

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Popular Name: 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxo-ethyl]-6-isobutyl-isothiazolo[4,3-d]pyrimidine-5,7-dio 4-[2-[4-(2-fluorophenyl)piperazi…

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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) 3.11 9.76 -20.63 0 8 0 80 445.52 5 ↓

Analogs

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Popular Name: 6-isobutyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]isothiazolo[4,3-d]pyrimidine-5,7-dione 6-isobutyl-4-[2-oxo-2-(4-phenylp…

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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) 3.00 9.27 -20.42 0 8 0 80 427.53 5 ↓

Analogs

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Popular Name: 4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6-propyl-isothiazolo[4,3-d]pyrimidine-5,7-dione 4-[2-oxo-2-(4-phenylpiperazin-1-…

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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) 2.76 8.73 -20.81 0 8 0 80 413.503 5 ↓

Analogs

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Popular Name: 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxo-ethyl]-6-isopropyl-isothiazolo[4,3-d]pyrimidine-5,7-di 4-[2-[4-(2-fluorophenyl)piperazi…

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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) 2.73 9.06 -20.68 0 8 0 80 431.493 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-isopropyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]isothiazolo[4,3-d]pyrimidine-5,7-dione 6-isopropyl-4-[2-oxo-2-(4-phenyl…

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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) 2.62 8.57 -20.41 0 8 0 80 413.503 4 ↓

Parameters Provided:

ring.id = 563163
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 = 563163 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=563163&filter.purchasability=annotated

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