UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4341791
4341791
4341788
4341788
5056653
5056653

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Popular Name: 3-(3-fluorophenyl)-6-(2-morpholinoethyl)triazolo[4,5-d]pyrimidin-7-one 3-(3-fluorophenyl)-6-(2-morpholi…

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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) 1.71 5.51 -19.23 0 8 0 78 344.35 4 ↓
Mid Mid (pH 6-8) 1.71 7.79 -60.37 1 8 1 79 345.358 4 ↓

Analogs

4341807
4341807
4341820
4341820

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Popular Name: 3-(4-chlorophenyl)-6-(2-morpholinoethyl)triazolo[4,5-d]pyrimidin-7-one 3-(4-chlorophenyl)-6-(2-morpholi…

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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) 2.04 5.97 -18.86 0 8 0 78 360.805 4 ↓
Mid Mid (pH 6-8) 2.04 8.25 -61.13 1 8 1 79 361.813 4 ↓

Analogs

5032710
5032710
4139831
4139831

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Popular Name: 3-(2,4-difluorophenyl)-6-(2-morpholinoethyl)triazolo[4,5-d]pyrimidin-7-one 3-(2,4-difluorophenyl)-6-(2-morp…

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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) 1.83 6.12 -18.18 0 8 0 78 362.34 4 ↓
Mid Mid (pH 6-8) 1.83 8.4 -59.19 1 8 1 79 363.348 4 ↓

Analogs

4341864
4341864
5057365
5057365

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Popular Name: 3-(3-chloro-4-methyl-phenyl)-6-(2-morpholinoethyl)triazolo[4,5-d]pyrimidin-7-one 3-(3-chloro-4-methyl-phenyl)-6-(…

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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) 2.63 6.56 -18.77 0 8 0 78 374.832 4 ↓
Mid Mid (pH 6-8) 2.63 8.84 -59.93 1 8 1 79 375.84 4 ↓

Analogs

5032999
5032999
9517841
9517841

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Popular Name: 3-(3,4-dimethoxyphenyl)-6-(2-morpholinoethyl)triazolo[4,5-d]pyrimidin-7-one 3-(3,4-dimethoxyphenyl)-6-(2-mor…

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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) 1.22 4.65 -22.48 0 10 0 97 386.412 6 ↓
Mid Mid (pH 6-8) 1.22 6.93 -64.92 1 10 1 98 387.42 6 ↓

Parameters Provided:

ring.id = 99992
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 = 99992 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=99992&filter.purchasability=annotated

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