UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12417863
12417863

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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) 1.79 7.3 -16.79 0 6 0 73 299.282 3 ↓

Analogs

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Popular Name: ethyl ethyl

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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 6.85 -15.23 0 6 0 73 313.309 4 ↓

Analogs

4380610
4380610

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Popular Name: (4-methoxyphenyl)-dimethyl-BLAHdione (4-methoxyphenyl)-dimethyl-BLAHd…

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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) 2.43 5.42 -7.03 0 5 0 56 299.326 2 ↓

Analogs

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Popular Name: 4-[3-(trifluoromethyl)phenyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione 4-[3-(trifluoromethyl)phenyl]-10…

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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) 2.36 6.3 -11.99 0 4 0 47 309.243 2 ↓

Analogs

17002118
17002118
16032959
16032959

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Popular Name: dimethylaminoBLAHdione dimethylaminoBLAHdione

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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) -0.21 1.69 -11.13 0 5 0 50 208.217 1 ↓

Analogs

5175557
5175557

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Popular Name: [2-chloro-5-(trifluoromethyl)phenyl]-dimethyl-BLAHdione [2-chloro-5-(trifluoromethyl)phe…

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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) 3.88 8.1 -7.76 0 4 0 47 371.742 2 ↓

Analogs

4480821
4480821

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Popular Name: 2-chloro-5-(dimethyl-dioxo-BLAHyl)benzoic 2-chloro-5-(dimethyl-dioxo-BLAHy…

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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) 2.56 0.01 -55.76 0 6 -1 87 346.746 2 ↓

Analogs

5677131
5677131

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Popular Name: 4-(dimethyl-dioxo-BLAHyl)benzonitrile 4-(dimethyl-dioxo-BLAHyl)benzoni…

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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) 2.13 6.43 -8.35 0 5 0 70 294.31 1 ↓

Analogs

4947320
4947320

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Popular Name: 4-(4-chlorophenyl)-1,7-dimethyl-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione 4-(4-chlorophenyl)-1,7-dimethyl-…

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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) 3.06 6.66 -5.32 0 4 0 47 303.745 1 ↓

Analogs

4482028
4482028

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Popular Name: (4-fluorophenyl)-dimethyl-BLAHdione (4-fluorophenyl)-dimethyl-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) 2.54 6.2 -5.55 0 4 0 47 287.29 1 ↓

Analogs

4359375
4359375

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Popular Name: dimethyl-(4-nitrophenyl)BLAHdione dimethyl-(4-nitrophenyl)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) 2.34 6.86 -7.26 0 7 0 92 314.297 2 ↓

Analogs

32226794
32226794
32226796
32226796
4492407
4492407

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Popular Name: 2-(dimethyl-dioxo-BLAHyl)benzonitrile 2-(dimethyl-dioxo-BLAHyl)benzoni…

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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) 2.08 6.97 -11.39 0 5 0 70 294.31 1 ↓

Analogs

4155540
4155540

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Popular Name: 4-{2-nitrophenyl}-1,7-dimethyl-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione 4-{2-nitrophenyl}-1,7-dimethyl-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) 2.29 7.43 -14.06 0 7 0 92 314.297 2 ↓

Analogs

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Popular Name: (4-pyrrolidin-1-ylsulfonylphenyl)BLAHdione (4-pyrrolidin-1-ylsulfonylphenyl…

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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) 1.20 4.16 -12.04 0 7 0 84 374.418 3 ↓

Analogs

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Popular Name: 4-(dioxoBLAHyl)-N-[(E)-(4-methoxyphenyl)methyleneamino]benzenesulfonamide 4-(dioxoBLAHyl)-N-[(E)-(4-methox…

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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) 2.04 4.53 -16.16 1 9 0 114 453.476 6 ↓
Mid Mid (pH 6-8) 2.04 4.82 -52.33 0 9 -1 116 452.468 6 ↓

Analogs

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Popular Name: (4-morpholinosulfonylphenyl)BLAHdione (4-morpholinosulfonylphenyl)BLAH…

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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) 0.64 2.56 -12.41 0 8 0 93 390.417 3 ↓

Analogs

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Popular Name: bis(4-hydroxyphenyl)-methyl-BLAHdione bis(4-hydroxyphenyl)-methyl-BLAH…

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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) 1.50 3.52 -12.95 2 6 0 87 363.369 2 ↓

Analogs

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Popular Name: bis(4-hydroxyphenyl)-phenyl-BLAHdione bis(4-hydroxyphenyl)-phenyl-BLAH…

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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) 3.20 6.97 -15.61 2 6 0 87 425.44 3 ↓

Analogs

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Popular Name: (3-chloro-4-fluoro-phenyl)BLAHdione (3-chloro-4-fluoro-phenyl)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) 2.25 5.51 -8.3 0 4 0 47 293.681 1 ↓

Analogs

5747935
5747935
5748767
5748767
13562625
13562625
13562628
13562628
197727
197727

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Popular Name: 3-(hydroxymethyl-dioxo-BLAHyl)benzoic 3-(hydroxymethyl-dioxo-BLAHyl)be…

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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) 0.81 -3.15 -58.02 1 7 -1 106 314.273 3 ↓

Analogs

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Popular Name: pentylBLAHdione pentylBLAHdione

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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) 1.73 5.16 -9.14 0 4 0 47 235.283 4 ↓

Analogs

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Popular Name: pentylBLAHdione pentylBLAHdione

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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) 1.73 4.93 -6.15 0 4 0 47 235.283 4 ↓

Analogs

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Popular Name: [4-(diethylamino)phenyl]BLAHdione [4-(diethylamino)phenyl]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) 2.34 7.59 -13 0 5 0 50 312.369 4 ↓
Mid Mid (pH 6-8) 2.34 7.68 -31.34 1 5 0 51 313.377 4 ↓

Analogs

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Popular Name: [4-(diethylamino)phenyl]BLAHdione [4-(diethylamino)phenyl]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) 2.34 7.3 -7.58 0 5 0 50 312.369 4 ↓
Mid Mid (pH 6-8) 2.34 7.41 -25.49 1 5 0 51 313.377 4 ↓

Analogs

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Popular Name: 3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl 5-methyl-2-phenyl-2H-1,2,3-triazole-4-carboxylate 3,5-dioxo-10-oxa-4-azatricyclo[5…

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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) 0.87 6.76 -14.26 0 9 0 104 366.333 4 ↓

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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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 = 40138 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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