UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

15989674
15989674

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Popular Name: 1,3-benzodioxole-5-carbonyl-(4-fluorophenyl)BLAHdione 1,3-benzodioxole-5-carbonyl-(4-f…

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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) 3.96 11.83 -15.8 0 7 0 76 482.467 3 ↓

Analogs

15998913
15998913

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Popular Name: furan-2-carbonyl-[2-(trifluoromethyl)phenyl]BLAHdione furan-2-carbonyl-[2-(trifluorome…

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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) 4.01 12.37 -13.64 0 6 0 71 478.426 4 ↓

Analogs

15998913
15998913

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Popular Name: furan-2-carbonyl-[2-(trifluoromethyl)phenyl]BLAHdione furan-2-carbonyl-[2-(trifluorome…

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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) 4.01 12.66 -15.08 0 6 0 71 478.426 4 ↓

Analogs

15974991
15974991

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Popular Name: (3,5-dichlorophenyl)-dioxo-BLAHcarboxamide (3,5-dichlorophenyl)-dioxo-BLAHc…

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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) 3.34 7.06 -10.14 2 6 0 84 428.275 2 ↓

Analogs

16037988
16037988
16038145
16038145

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Popular Name: N-(4-chlorophenyl)-dioxo-(p-tolyl)BLAHcarboxamide N-(4-chlorophenyl)-dioxo-(p-toly…

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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) 4.69 13.28 -20.03 1 6 0 70 483.955 3 ↓

Analogs

16033525
16033525

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Popular Name: 1,3-benzodioxol-5-yl-dioxo-BLAHcarbonitrile 1,3-benzodioxol-5-yl-dioxo-BLAHc…

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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) 2.44 8.32 -24.68 0 7 0 83 385.379 1 ↓

Analogs

34687443
34687443
16000728
16000728

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Popular Name: acetyl-(5-chloro-2-methyl-phenyl)BLAHdione acetyl-(5-chloro-2-methyl-phenyl…

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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) 3.36 12.18 -19.49 0 5 0 58 406.869 2 ↓
Lo Low (pH 4.5-6) 3.36 12.98 -42.59 1 5 0 59 407.877 2 ↓

Analogs

15989350
15989350

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Popular Name: dioxo-phenyl-BLAHcarbonitrile dioxo-phenyl-BLAHcarbonitrile

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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) 2.55 9.66 -21.39 0 5 0 64 341.37 1 ↓

Analogs

15989594
15989594

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Popular Name: dioxo-[3-(trifluoromethyl)phenyl]BLAHcarbonitrile dioxo-[3-(trifluoromethyl)phenyl…

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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) 3.42 10.66 -22.99 0 5 0 64 409.367 2 ↓

Analogs

35829923
35829923
15989323
15989323

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Popular Name: (2,4-dichlorobenzoyl)-(p-tolyl)BLAHdione (2,4-dichlorobenzoyl)-(p-tolyl)B…

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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) 5.64 14.77 -20.36 0 5 0 58 503.385 3 ↓
Lo Low (pH 4.5-6) 5.64 15.95 -43.46 1 5 0 59 504.393 3 ↓

Analogs

15989753
15989753

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Popular Name: (4-chlorophenyl)-dioxo-BLAHcarbonitrile (4-chlorophenyl)-dioxo-BLAHcarbo…

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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) 3.23 10.14 -20.31 0 5 0 64 375.815 1 ↓

Analogs

15989883
15989883
15989889
15989889

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Popular Name: (4-fluorophenyl)-dioxo-BLAHcarbonitrile (4-fluorophenyl)-dioxo-BLAHcarbo…

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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) 2.71 9.75 -20.34 0 5 0 64 359.36 1 ↓

Analogs

43546646
43546646

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Popular Name: acetyl-benzyl-BLAHdione acetyl-benzyl-BLAHdione

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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) 2.01 10.75 -11.68 0 5 0 58 372.424 3 ↓

Analogs

15990015
15990015

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Popular Name: (4-acetylphenyl)-(furan-2-carbonyl)BLAHdione (4-acetylphenyl)-(furan-2-carbon…

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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) 3.07 13.11 -24.06 0 7 0 88 452.466 4 ↓
Lo Low (pH 4.5-6) 3.07 13.11 -31.63 1 7 0 89 453.474 4 ↓

Analogs

35828496
35828496
15974854
15974854

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Popular Name: methyl methyl

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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 11.29 -14.72 0 7 0 84 416.433 4 ↓

Analogs

34380148
34380148
16038836
16038836

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Popular Name: acetyl-(2-methoxyphenyl)BLAHdione acetyl-(2-methoxyphenyl)BLAHdione

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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) 2.32 9.58 -13 0 6 0 67 388.423 3 ↓

Parameters Provided:

ring.id = 7954
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 = 7954 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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