UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-3-oxo-2-phenyl-3,5-dihydro-2H-pyrazolo[4,3-c]pyridine-7-carboxylic acid 5-methyl-3-oxo-2-phenyl-3,5-dihy…

Find On: PubMed — Wikipedia — Google

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) -2.17 5.56 -60.25 1 6 0 82 269.26 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-benzyl-3-oxo-2-phenyl-pyrazolo[4,3-c]pyridine-7-carboxylic 5-benzyl-3-oxo-2-phenyl-pyrazolo…

Find On: PubMed — Wikipedia — Google

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) -0.58 9.46 -61 1 6 0 82 345.358 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4-fluorophenyl)methyl]-3-oxo-2-phenyl-pyrazolo[4,3-c]pyridine-7-carboxylic 5-[(4-fluorophenyl)methyl]-3-oxo…

Find On: PubMed — Wikipedia — Google

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) -0.42 9.58 -67.04 1 6 0 82 363.348 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-oxo-2-phenyl-5-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrazolo[4,3-c]pyridine-7-carboxylic 3-oxo-2-phenyl-5-[[(2S)-tetrahyd…

Find On: PubMed — Wikipedia — Google

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) -1.80 6.82 -65.01 1 7 0 91 339.351 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-oxo-2-phenyl-5-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrazolo[4,3-c]pyridine-7-carboxylic 3-oxo-2-phenyl-5-[[(2R)-tetrahyd…

Find On: PubMed — Wikipedia — Google

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) -1.80 6.8 -56.31 1 7 0 91 339.351 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-phenyl-7-(piperazine-1-carbonyl)-5-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-one 2-phenyl-7-(piperazine-1-carbony…

Find On: PubMed — Wikipedia — Google

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) -3.11 5.68 -102.96 3 8 2 88 409.49 4 ↓
Mid Mid (pH 6-8) -3.11 4.38 -48.93 2 8 1 84 408.482 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-phenyl-7-(piperazine-1-carbonyl)-5-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-one 2-phenyl-7-(piperazine-1-carbony…

Find On: PubMed — Wikipedia — Google

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) -3.11 5.66 -106.17 3 8 2 88 409.49 4 ↓
Mid Mid (pH 6-8) -3.11 4.37 -45.34 2 8 1 84 408.482 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-2-phenyl-7-(piperazine-1-carbonyl)pyrazolo[4,3-c]pyridin-3-one 5-methyl-2-phenyl-7-(piperazine-…

Find On: PubMed — Wikipedia — Google

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) -3.48 4.42 -106.05 3 7 2 79 339.399 2 ↓
Mid Mid (pH 6-8) -3.48 3.13 -47.99 2 7 1 74 338.391 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-ethyl-2-phenyl-7-(piperazine-1-carbonyl)pyrazolo[4,3-c]pyridin-3-one 5-ethyl-2-phenyl-7-(piperazine-1…

Find On: PubMed — Wikipedia — Google

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) -3.11 5.29 -104.86 3 7 2 79 353.426 3 ↓
Mid Mid (pH 6-8) -3.11 4 -46.23 2 7 1 74 352.418 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-isopropyl-2-phenyl-7-(piperazine-1-carbonyl)pyrazolo[4,3-c]pyridin-3-one 5-isopropyl-2-phenyl-7-(piperazi…

Find On: PubMed — Wikipedia — Google

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) -2.74 5.66 -101.79 3 7 2 79 367.453 3 ↓
Mid Mid (pH 6-8) -2.74 4.36 -43.87 2 7 1 74 366.445 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-methoxyethyl)-2-phenyl-7-(piperazine-1-carbonyl)pyrazolo[4,3-c]pyridin-3-one 5-(2-methoxyethyl)-2-phenyl-7-(p…

Find On: PubMed — Wikipedia — Google

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) -3.50 4.34 -105.28 3 8 2 88 383.452 5 ↓
Mid Mid (pH 6-8) -3.50 3.06 -46.34 2 8 1 84 382.444 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-methoxypropyl)-2-phenyl-7-(piperazine-1-carbonyl)pyrazolo[4,3-c]pyridin-3-one 5-(3-methoxypropyl)-2-phenyl-7-(…

Find On: PubMed — Wikipedia — Google

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) -3.23 5.12 -109.2 3 8 2 88 397.479 6 ↓
Mid Mid (pH 6-8) -3.23 3.84 -49.57 2 8 1 84 396.471 6 ↓

Parameters Provided:

ring.id = 170317
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 = 170317 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=170317&filter.purchasability=annotated

Embed Link to Results