UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4-fluorophenyl)-(4-methoxyphenyl)BLAHtrione (4-fluorophenyl)-(4-methoxypheny…

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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) 4.99 10.34 -19.18 1 6 0 79 508.596 3 ↓
Hi High (pH 8-9.5) 5.44 8.32 -63.55 0 6 -1 83 507.588 3 ↓

Analogs

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Popular Name: (4-fluorophenyl)-(4-methoxyphenyl)BLAHtrione (4-fluorophenyl)-(4-methoxypheny…

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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) 4.99 10.44 -18.12 1 6 0 79 508.596 3 ↓
Hi High (pH 8-9.5) 5.44 8.43 -55.4 0 6 -1 83 507.588 3 ↓

Analogs

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Popular Name: (4-methoxyphenyl)-phenyl-BLAHtrione (4-methoxyphenyl)-phenyl-BLAHtrione

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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) 4.82 10.27 -17.51 1 6 0 79 490.606 3 ↓
Hi High (pH 8-9.5) 5.28 8.25 -64.24 0 6 -1 83 489.598 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methoxyphenyl)-phenyl-BLAHtrione (4-methoxyphenyl)-phenyl-BLAHtrione

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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) 4.82 10.37 -15.78 1 6 0 79 490.606 3 ↓
Hi High (pH 8-9.5) 5.28 8.36 -55.81 0 6 -1 83 489.598 3 ↓

Analogs

9041742
9041742

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Popular Name: (4-fluorophenyl)-phenyl-BLAHtrione (4-fluorophenyl)-phenyl-BLAHtrione

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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) 4.93 10.74 -14.65 1 5 0 70 478.57 2 ↓

Analogs

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Popular Name: (4-fluorophenyl)-dimethyl-BLAHtrione (4-fluorophenyl)-dimethyl-BLAHtr…

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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) 4.51 8.21 -13.33 1 5 0 70 430.526 1 ↓

Analogs

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Popular Name: (2R)-2-(hydroxy-dioxo-phenyl-BLAHyl)-4-methyl-pentanoic (2R)-2-(hydroxy-dioxo-phenyl-BLA…

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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) 2.50 11.14 -57.58 1 7 -1 110 497.618 5 ↓
Hi High (pH 8-9.5) 2.95 10.03 -94.67 0 7 -2 113 496.61 5 ↓

Analogs

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Popular Name: (2S)-2-(hydroxy-dioxo-phenyl-BLAHyl)-4-methyl-pentanoic (2S)-2-(hydroxy-dioxo-phenyl-BLA…

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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) 2.50 11.3 -59.12 1 7 -1 110 497.618 5 ↓
Hi High (pH 8-9.5) 2.95 10.18 -97.46 0 7 -2 113 496.61 5 ↓

Analogs

15962037
15962037

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Popular Name: 3-[trioxo(phenyl)BLAHyl]propanoic 3-[trioxo(phenyl)BLAHyl]propanoic

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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 8.59 -51.67 1 7 -1 110 455.537 4 ↓

Parameters Provided:

ring.id = 60354
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 = 60354 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=60354&filter.purchasability=annotated

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