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Analogs

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Popular Name: (3R,6R)-6-[(3,4-dihydroxyphenyl)methyl]-3-(2-methylsulfanylethyl)-1-(2-pyridylmethyl)piperazine-2,5- (3R,6R)-6-[(3,4-dihydroxyphenyl)…

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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) 0.46 3.44 -18.24 3 7 0 103 401.488 7 ↓
Lo Low (pH 4.5-6) 0.46 3.77 -48.85 4 7 1 104 402.496 7 ↓

Analogs

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Popular Name: (3S,6R)-6-[(3,4-dihydroxyphenyl)methyl]-3-(2-methylsulfanylethyl)-1-(2-pyridylmethyl)piperazine-2,5- (3S,6R)-6-[(3,4-dihydroxyphenyl)…

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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) 0.46 3.12 -16.26 3 7 0 103 401.488 7 ↓
Lo Low (pH 4.5-6) 0.46 3.41 -46.99 4 7 1 104 402.496 7 ↓

Analogs

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Popular Name: (3R,6S)-6-[(3,4-dihydroxyphenyl)methyl]-3-(2-methylsulfanylethyl)-1-(2-pyridylmethyl)piperazine-2,5- (3R,6S)-6-[(3,4-dihydroxyphenyl)…

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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) 0.46 3.13 -16.5 3 7 0 103 401.488 7 ↓
Lo Low (pH 4.5-6) 0.46 3.87 -47.18 4 7 1 104 402.496 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-6-[(3,4-dihydroxyphenyl)methyl]-3-(2-methylsulfanylethyl)-1-(2-pyridylmethyl)piperazine-2,5- (3S,6S)-6-[(3,4-dihydroxyphenyl)…

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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) 0.46 3.21 -16.55 3 7 0 103 401.488 7 ↓
Lo Low (pH 4.5-6) 0.46 3.94 -45.79 4 7 1 104 402.496 7 ↓

Analogs

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Popular Name: (3R,6R)-6-[(3,4-dihydroxyphenyl)methyl]-3-isobutyl-1-[(6-methyl-2-pyridyl)methyl]piperazine-2,5-dion (3R,6R)-6-[(3,4-dihydroxyphenyl)…

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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) 1.38 4.09 -16.71 3 7 0 103 397.475 6 ↓
Lo Low (pH 4.5-6) 1.38 4.52 -41.88 4 7 1 104 398.483 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-6-[(3,4-dihydroxyphenyl)methyl]-3-isobutyl-1-[(6-methyl-2-pyridyl)methyl]piperazine-2,5-dion (3R,6S)-6-[(3,4-dihydroxyphenyl)…

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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) 1.38 3.75 -14.9 3 7 0 103 397.475 6 ↓
Lo Low (pH 4.5-6) 1.38 4.19 -41.02 4 7 1 104 398.483 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-6-[(3,4-dihydroxyphenyl)methyl]-3-isobutyl-1-[(6-methyl-2-pyridyl)methyl]piperazine-2,5-dion (3S,6R)-6-[(3,4-dihydroxyphenyl)…

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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) 1.38 3.72 -14.61 3 7 0 103 397.475 6 ↓
Lo Low (pH 4.5-6) 1.38 4.19 -40.83 4 7 1 104 398.483 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-6-[(3,4-dihydroxyphenyl)methyl]-3-isobutyl-1-[(6-methyl-2-pyridyl)methyl]piperazine-2,5-dion (3S,6S)-6-[(3,4-dihydroxyphenyl)…

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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) 1.38 3.83 -15.1 3 7 0 103 397.475 6 ↓
Lo Low (pH 4.5-6) 1.38 4.3 -41.1 4 7 1 104 398.483 6 ↓

Analogs

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Popular Name: (6R)-6-[(3,4-dihydroxyphenyl)methyl]-1-[(6-methyl-2-pyridyl)methyl]piperazine-2,5-dione (6R)-6-[(3,4-dihydroxyphenyl)met…

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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) -0.26 0.8 -15.79 3 7 0 103 341.367 4 ↓
Lo Low (pH 4.5-6) -0.26 1.28 -41.32 4 7 1 104 342.375 4 ↓

Analogs

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Popular Name: (6S)-6-[(3,4-dihydroxyphenyl)methyl]-1-[(6-methyl-2-pyridyl)methyl]piperazine-2,5-dione (6S)-6-[(3,4-dihydroxyphenyl)met…

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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) -0.26 0.92 -16.46 3 7 0 103 341.367 4 ↓
Lo Low (pH 4.5-6) -0.26 1.35 -41.7 4 7 1 104 342.375 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-6-[(3,4-dihydroxyphenyl)methyl]-3-isobutyl-1-(2-pyridylmethyl)piperazine-2,5-dione (3R,6R)-6-[(3,4-dihydroxyphenyl)…

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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) 1.32 3.49 -16.6 3 7 0 103 383.448 6 ↓
Lo Low (pH 4.5-6) 1.32 3.81 -46.76 4 7 1 104 384.456 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-6-[(3,4-dihydroxyphenyl)methyl]-3-isobutyl-1-(2-pyridylmethyl)piperazine-2,5-dione (3S,6R)-6-[(3,4-dihydroxyphenyl)…

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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) 1.32 3.16 -14.48 3 7 0 103 383.448 6 ↓
Lo Low (pH 4.5-6) 1.32 3.47 -46.23 4 7 1 104 384.456 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-6-[(3,4-dihydroxyphenyl)methyl]-3-isobutyl-1-(2-pyridylmethyl)piperazine-2,5-dione (3R,6S)-6-[(3,4-dihydroxyphenyl)…

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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) 1.32 3.16 -14.6 3 7 0 103 383.448 6 ↓
Lo Low (pH 4.5-6) 1.32 3.9 -44.77 4 7 1 104 384.456 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-6-[(3,4-dihydroxyphenyl)methyl]-3-isobutyl-1-(2-pyridylmethyl)piperazine-2,5-dione (3S,6S)-6-[(3,4-dihydroxyphenyl)…

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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) 1.32 3.24 -15 3 7 0 103 383.448 6 ↓
Lo Low (pH 4.5-6) 1.32 4 -45.25 4 7 1 104 384.456 6 ↓

Parameters Provided:

ring.id = 195825
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 = 195825 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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