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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: 2-(3-fluoro-4-methoxy-phenyl)-1-[(2R)-2-(4-hydroxy-6-isopropyl-pyrimidin-2-yl)pyrrolidin-1-yl]ethano 2-(3-fluoro-4-methoxy-phenyl)-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) 2.72 6.62 -26.54 1 6 0 75 373.428 5 ↓
Hi High (pH 8-9.5) 3.18 5.36 -65.75 0 6 -1 78 372.42 5 ↓

Analogs

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Popular Name: 2-(3-fluoro-4-methoxy-phenyl)-1-[(2S)-2-(4-hydroxy-6-isopropyl-pyrimidin-2-yl)pyrrolidin-1-yl]ethano 2-(3-fluoro-4-methoxy-phenyl)-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) 2.72 6.63 -26.54 1 6 0 75 373.428 5 ↓
Hi High (pH 8-9.5) 3.18 5.37 -65.72 0 6 -1 78 372.42 5 ↓

Analogs

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Popular Name: 1-[(2R)-2-(4-hydroxy-6-isopropyl-pyrimidin-2-yl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone 1-[(2R)-2-(4-hydroxy-6-isopropyl…

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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 -22.65 1 6 0 75 355.438 5 ↓
Hi High (pH 8-9.5) 3.09 5.29 -61.08 0 6 -1 78 354.43 5 ↓

Analogs

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Popular Name: 1-[(2S)-2-(4-hydroxy-6-isopropyl-pyrimidin-2-yl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone 1-[(2S)-2-(4-hydroxy-6-isopropyl…

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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 6.55 -23.21 1 6 0 75 355.438 5 ↓
Hi High (pH 8-9.5) 3.09 5.3 -62.04 0 6 -1 78 354.43 5 ↓

Analogs

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Popular Name: 1-[(2R)-2-(4-hydroxy-6-isopropyl-pyrimidin-2-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone 1-[(2R)-2-(4-hydroxy-6-isopropyl…

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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) 2.61 6.55 -22.56 1 6 0 75 355.438 5 ↓
Hi High (pH 8-9.5) 3.07 5.3 -61.12 0 6 -1 78 354.43 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-(4-hydroxy-6-isopropyl-pyrimidin-2-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone 1-[(2S)-2-(4-hydroxy-6-isopropyl…

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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) 2.61 6.57 -23.87 1 6 0 75 355.438 5 ↓
Hi High (pH 8-9.5) 3.07 5.31 -65.29 0 6 -1 78 354.43 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-(4-hydroxy-6-isopropyl-pyrimidin-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone 1-[(2R)-2-(4-hydroxy-6-isopropyl…

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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) 2.58 6.61 -21.47 1 6 0 75 355.438 5 ↓
Hi High (pH 8-9.5) 3.04 5.36 -61.36 0 6 -1 78 354.43 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-(4-hydroxy-6-isopropyl-pyrimidin-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone 1-[(2S)-2-(4-hydroxy-6-isopropyl…

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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) 2.58 6.61 -21.72 1 6 0 75 355.438 5 ↓
Hi High (pH 8-9.5) 3.04 5.36 -63.95 0 6 -1 78 354.43 5 ↓

Parameters Provided:

ring.id = 50707
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 = 50707 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=50707&filter.purchasability=annotated

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