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Analogs

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Popular Name: 1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-one 1-[2-(4-methoxyphenyl)ethyl]pyrr…

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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) 1.51 6.8 -48.63 1 3 1 31 220.292 4 ↓
Hi High (pH 8-9.5) 1.51 4.28 -6.6 0 3 0 30 219.284 4 ↓

Analogs

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Popular Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-3-one 1-[2-(3,4-dimethoxyphenyl)ethyl]…

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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) 1.10 6.66 -52.14 1 4 1 40 250.318 5 ↓
Hi High (pH 8-9.5) 1.10 4.09 -9.46 0 4 0 39 249.31 5 ↓

Analogs

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Popular Name: 1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-one 1-[2-(4-fluorophenyl)ethyl]pyrro…

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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) 1.61 7.57 -50.69 1 2 1 22 208.256 3 ↓
Hi High (pH 8-9.5) 1.61 5.05 -6.09 0 2 0 20 207.248 3 ↓

Analogs

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Popular Name: 1-[2-(2-fluorophenyl)ethyl]pyrrolidin-3-one 1-[2-(2-fluorophenyl)ethyl]pyrro…

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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) 1.56 7.49 -43.55 1 2 1 22 208.256 3 ↓
Hi High (pH 8-9.5) 1.56 4.93 -6.29 0 2 0 20 207.248 3 ↓

Analogs

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Popular Name: 1-[2-(2,4-dichlorophenyl)ethyl]pyrrolidin-3-one 1-[2-(2,4-dichlorophenyl)ethyl]p…

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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 8.33 -46.12 1 2 1 22 259.156 3 ↓
Hi High (pH 8-9.5) 2.73 5.77 -5.65 0 2 0 20 258.148 3 ↓

Parameters Provided:

ring.id = 551534
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 = 551534 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=551534&filter.purchasability=annotated

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