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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2784139
2784139
2784140
2784140
2784141
2784141

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-7-(difluoromethyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]py (5S,7R)-7-(difluoromethyl)-5-(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) 1.46 5.89 -14.19 1 5 0 48 281.31 2 ↓
Lo Low (pH 4.5-6) 1.46 6 -32.24 2 5 1 49 282.318 2 ↓

Analogs

2784140
2784140
2784141
2784141
2784138
2784138

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7R)-7-(difluoromethyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]py (5R,7R)-7-(difluoromethyl)-5-(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) 1.46 5.08 -13.54 1 5 0 48 281.31 2 ↓
Lo Low (pH 4.5-6) 1.46 5.19 -30.67 2 5 1 49 282.318 2 ↓

Analogs

2784141
2784141
2784138
2784138
2784139
2784139

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7S)-7-(difluoromethyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]py (5S,7S)-7-(difluoromethyl)-5-(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) 1.46 5.1 -11.36 1 5 0 48 281.31 2 ↓
Lo Low (pH 4.5-6) 1.46 5.21 -32.13 2 5 1 49 282.318 2 ↓

Analogs

2784138
2784138
2784139
2784139
2784140
2784140

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7S)-7-(difluoromethyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]py (5R,7S)-7-(difluoromethyl)-5-(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) 1.46 5.88 -10.65 1 5 0 48 281.31 2 ↓
Lo Low (pH 4.5-6) 1.46 6 -31.9 2 5 1 49 282.318 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7S)-7-(difluoromethyl)-5-(1,3-dimethylpyrazol-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine- (5R,7S)-7-(difluoromethyl)-5-(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) 1.37 2.05 -11.8 1 7 0 73 339.346 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7R)-7-(difluoromethyl)-5-(1,3-dimethylpyrazol-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine- (5R,7R)-7-(difluoromethyl)-5-(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) 1.37 2.09 -10.56 1 7 0 73 339.346 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7S)-7-(difluoromethyl)-5-(1,3-dimethylpyrazol-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine- (5S,7S)-7-(difluoromethyl)-5-(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) 1.37 2.12 -10.52 1 7 0 73 339.346 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-7-(difluoromethyl)-5-(1,3-dimethylpyrazol-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine- (5S,7R)-7-(difluoromethyl)-5-(1,…

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Activity (Go SEA)

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) 1.37 2.06 -11.52 1 7 0 73 339.346 5 ↓

Parameters Provided:

ring.id = 234839
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 = 234839 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=234839&filter.purchasability=annotated

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