UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1013838
1013838

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Popular Name: (5R)-5-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-3-phenyl-thiazolidine-2,4-dione (5R)-5-[2-(4-methylpiperazin-1-y…

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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) 1.11 5.14 -11.51 0 6 0 61 333.413 3 ↓
Mid Mid (pH 6-8) 1.11 7.49 -49.92 1 6 1 62 334.421 3 ↓

Analogs

1013838
1013838

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Popular Name: (5S)-5-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-3-phenyl-thiazolidine-2,4-dione (5S)-5-[2-(4-methylpiperazin-1-y…

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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) 1.11 5.14 -11.41 0 6 0 61 333.413 3 ↓
Mid Mid (pH 6-8) 1.11 7.49 -50.18 1 6 1 62 334.421 3 ↓

Analogs

1013838
1013838

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-[2-(4-ethylpiperazin-1-yl)-2-oxo-ethyl]-3-phenyl-thiazolidine-2,4-dione (5R)-5-[2-(4-ethylpiperazin-1-yl…

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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) 1.49 5.94 -11.39 0 6 0 61 347.44 4 ↓
Mid Mid (pH 6-8) 1.49 8.15 -48.92 1 6 1 62 348.448 4 ↓

Analogs

1013838
1013838

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-[2-(4-ethylpiperazin-1-yl)-2-oxo-ethyl]-3-phenyl-thiazolidine-2,4-dione (5S)-5-[2-(4-ethylpiperazin-1-yl…

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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) 1.49 5.93 -11.31 0 6 0 61 347.44 4 ↓
Mid Mid (pH 6-8) 1.49 8.14 -49.17 1 6 1 62 348.448 4 ↓

Analogs

1013838
1013838

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Popular Name: methyl methyl

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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) 0.96 6.38 -15.69 0 8 0 87 377.422 4 ↓

Analogs

1013838
1013838

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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) 0.96 6.39 -15.57 0 8 0 87 377.422 4 ↓

Parameters Provided:

ring.id = 101041
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 = 101041 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=101041&filter.purchasability=annotated

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