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Popular Name: (3Z)-8-bromo-3-[(1-methylpyrazol-4-yl)methylene]chroman-4-one (3Z)-8-bromo-3-[(1-methylpyrazol…

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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 6.83 -13.02 0 4 0 44 319.158 1 ↓

Analogs

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Popular Name: (3E)-8-bromo-3-[(1-methylpyrazol-4-yl)methylene]chroman-4-one (3E)-8-bromo-3-[(1-methylpyrazol…

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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 6.64 -11.12 0 4 0 44 319.158 1 ↓

Analogs

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Popular Name: (3E)-8-methyl-3-[(1-methylpyrazol-4-yl)methylene]chroman-4-one (3E)-8-methyl-3-[(1-methylpyrazo…

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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) 2.22 6.72 -11.9 0 4 0 44 254.289 1 ↓

Analogs

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Popular Name: (3Z)-8-methyl-3-[(1-methylpyrazol-4-yl)methylene]chroman-4-one (3Z)-8-methyl-3-[(1-methylpyrazo…

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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) 2.22 6.91 -14.07 0 4 0 44 254.289 1 ↓

Analogs

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Popular Name: (3Z)-8-methoxy-3-[(1-methylpyrazol-4-yl)methylene]chroman-4-one (3Z)-8-methoxy-3-[(1-methylpyraz…

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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) 1.63 6.04 -15.27 0 5 0 53 270.288 2 ↓

Analogs

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Popular Name: (3E)-8-methoxy-3-[(1-methylpyrazol-4-yl)methylene]chroman-4-one (3E)-8-methoxy-3-[(1-methylpyraz…

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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) 1.63 5.85 -13.5 0 5 0 53 270.288 2 ↓

Analogs

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Popular Name: (3E)-5,7-dimethyl-3-[(1-methylpyrazol-4-yl)methylene]chroman-4-one (3E)-5,7-dimethyl-3-[(1-methylpy…

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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) 2.62 7.32 -11.33 0 4 0 44 268.316 1 ↓

Analogs

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Popular Name: (3Z)-5,7-dimethyl-3-[(1-methylpyrazol-4-yl)methylene]chroman-4-one (3Z)-5,7-dimethyl-3-[(1-methylpy…

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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) 2.62 7.52 -13.08 0 4 0 44 268.316 1 ↓

Analogs

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Popular Name: (3E)-7,8-dichloro-3-[(1-methylpyrazol-4-yl)methylene]chroman-4-one (3E)-7,8-dichloro-3-[(1-methylpy…

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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) 3.08 6.99 -10.13 0 4 0 44 309.152 1 ↓

Analogs

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Popular Name: (3Z)-5,8-dimethyl-3-[(1-methylpyrazol-4-yl)methylene]chroman-4-one (3Z)-5,8-dimethyl-3-[(1-methylpy…

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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) 2.62 7.59 -13.14 0 4 0 44 268.316 1 ↓

Analogs

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Popular Name: (3E)-5,8-dimethyl-3-[(1-methylpyrazol-4-yl)methylene]chroman-4-one (3E)-5,8-dimethyl-3-[(1-methylpy…

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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) 2.62 7.39 -11.35 0 4 0 44 268.316 1 ↓

Analogs

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Popular Name: (3E)-8-bromo-6-methyl-3-[(1-methylpyrazol-4-yl)methylene]chroman-4-one (3E)-8-bromo-6-methyl-3-[(1-meth…

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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) 2.98 7.3 -10.89 0 4 0 44 333.185 1 ↓

Analogs

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Popular Name: (3Z)-8-bromo-6-methyl-3-[(1-methylpyrazol-4-yl)methylene]chroman-4-one (3Z)-8-bromo-6-methyl-3-[(1-meth…

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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) 2.98 7.49 -12.85 0 4 0 44 333.185 1 ↓

Analogs

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Popular Name: (3Z)-6,8-dimethyl-3-[(1-methylpyrazol-4-yl)methylene]chroman-4-one (3Z)-6,8-dimethyl-3-[(1-methylpy…

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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) 2.62 7.57 -14.19 0 4 0 44 268.316 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E)-6,8-dimethyl-3-[(1-methylpyrazol-4-yl)methylene]chroman-4-one (3E)-6,8-dimethyl-3-[(1-methylpy…

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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) 2.62 7.38 -11.92 0 4 0 44 268.316 1 ↓

Parameters Provided:

ring.id = 173107
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 = 173107 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=173107&filter.purchasability=annotated

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