UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20615078
20615078
20602612
20602612
20603203
20603203
20604900
20604900

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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) 2.21 8.93 -17.3 0 7 0 75 363.368 6 ↓

Analogs

36615355
36615355

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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) 2.01 8.61 -13.09 0 7 0 75 327.388 4 ↓

Analogs

20615309
20615309
20602612
20602612
20604900
20604900
20614336
20614336

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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) 2.59 10.01 -16.8 0 7 0 75 377.395 7 ↓

Analogs

20603203
20603203
20604900
20604900
20615078
20615078

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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) 2.21 9.1 -17.08 0 7 0 75 363.368 6 ↓

Analogs

20603207
20603207

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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) 2.21 9 -20.58 0 7 0 75 363.368 6 ↓

Analogs

20605182
20605182

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Popular Name: 4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)-1-propyl-pyrazolo[5,4-b]pyridine 4-(difluoromethyl)-3-methyl-6-(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) 2.63 7.96 -10.87 0 5 0 49 305.332 4 ↓

Analogs

20603657
20603657

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Popular Name: 1-ethyl-6-(1-ethyl-5-methyl-pyrazol-4-yl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine 1-ethyl-6-(1-ethyl-5-methyl-pyra…

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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) 2.86 8.66 -8.38 0 5 0 49 323.322 4 ↓

Analogs

20603669
20603669

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Popular Name: 1-ethyl-6-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine 1-ethyl-6-(1-methylpyrazol-4-yl)…

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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) 2.26 6.83 -8.82 0 5 0 49 295.268 3 ↓

Analogs

20603662
20603662

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Popular Name: 6-(1,5-dimethylpyrazol-4-yl)-1-ethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine 6-(1,5-dimethylpyrazol-4-yl)-1-e…

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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) 2.48 7.6 -8.83 0 5 0 49 309.295 3 ↓

Analogs

20603672
20603672

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Popular Name: 1-ethyl-6-(1-ethylpyrazol-4-yl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine 1-ethyl-6-(1-ethylpyrazol-4-yl)-…

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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) 2.64 7.69 -8.56 0 5 0 49 309.295 4 ↓

Analogs

36616242
36616242
20605182
20605182

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Popular Name: 4-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3-methyl-1-propyl-pyrazolo[5,4-b]pyridine 4-(difluoromethyl)-6-(1-ethylpyr…

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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) 3.01 8.82 -10.54 0 5 0 49 319.359 5 ↓

Analogs

20605180
20605180

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Popular Name: 4-(difluoromethyl)-6-(1-ethyl-5-methyl-pyrazol-4-yl)-3-methyl-1-propyl-pyrazolo[5,4-b]pyridine 4-(difluoromethyl)-6-(1-ethyl-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) 3.23 9.47 -11.98 0 5 0 49 333.386 5 ↓

Parameters Provided:

ring.id = 73750
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 = 73750 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=73750&filter.purchasability=annotated

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