UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[1-[(1S)-1-phenylethyl]-4H-pyrazolo[5,4-d]imidazol-5-yl]phenoxy]ethanol 2-[2-[1-[(1S)-1-phenylethyl]-4H-…

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) 3.43 7.99 -17.81 2 6 0 76 348.406 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[1-[(1R)-1-phenylethyl]-4H-pyrazolo[5,4-d]imidazol-5-yl]phenoxy]ethanol 2-[2-[1-[(1R)-1-phenylethyl]-4H-…

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) 3.43 7.99 -17.77 2 6 0 76 348.406 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(cyclopropylmethyl)-5-(3-methoxyphenyl)-4H-imidazo[5,4-d]pyrazole 1-(cyclopropylmethyl)-5-(3-metho…

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) 3.00 7.7 -14.25 1 5 0 56 268.32 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-allyloxy-5-chloro-phenyl)-1-methyl-4H-pyrazolo[5,4-d]imidazole 5-(2-allyloxy-5-chloro-phenyl)-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) 3.40 7.66 -10.67 1 5 0 56 288.738 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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) 2.32 9.27 -21.82 1 8 0 95 363.377 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(cyclopropylmethyl)-5-(5-fluoro-2-pyrazol-1-yl-phenyl)-4H-imidazo[5,4-d]pyrazole 1-(cyclopropylmethyl)-5-(5-fluor…

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) 2.99 10.46 -13.72 1 6 0 64 322.347 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-5-[4-methoxy-3-(methoxymethyl)phenyl]-4H-pyrazolo[5,4-d]imidazole 1-ethyl-5-[4-methoxy-3-(methoxym…

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) 2.41 6.06 -12.47 1 6 0 65 286.335 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3-fluorophenyl)methyl]-5-(3-methylimidazol-4-yl)-4H-imidazo[5,4-d]pyrazole 1-[(3-fluorophenyl)methyl]-5-(3-…

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) 1.76 9.07 -16.72 1 6 0 64 296.309 3 ↓
Lo Low (pH 4.5-6) 1.76 9.54 -47.31 2 6 1 66 297.317 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-methyl-1-propyl-4H-pyrazolo[5,4-d]imidazol-5-yl)benzonitrile 4-(3-methyl-1-propyl-4H-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) 2.95 8.57 -11.89 1 5 0 70 265.32 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-furyl)-1-[(5-methyl-2-furyl)methyl]-4H-pyrazolo[5,4-d]imidazole 5-(3-furyl)-1-[(5-methyl-2-furyl…

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) 2.11 6.69 -13.78 1 6 0 73 268.276 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[1-(2-chlorophenyl)pyrazol-4-yl]-3-cyclopropyl-1-methyl-4H-pyrazolo[5,4-d]imidazole 5-[1-(2-chlorophenyl)pyrazol-4-y…

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) 3.17 10.01 -13.1 1 6 0 64 338.802 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-cyclopropyl-1-methyl-5-(2,4,5-trimethoxyphenyl)-4H-pyrazolo[3,4-d]imidazole 3-cyclopropyl-1-methyl-5-(2,4,5-…

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) 2.31 7.06 -14.05 1 7 0 74 328.372 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-isopropyl-1-methyl-5-[2-[(1S)-1-methylpropoxy]phenyl]-4H-imidazo[4,5-c]pyrazole 3-isopropyl-1-methyl-5-[2-[(1S)-…

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) 4.62 9.91 -11.68 1 5 0 56 312.417 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[1-(4-pyridylmethyl)-4H-imidazo[4,5-c]pyrazol-5-yl]phenoxy]acetamide 2-[2-[1-(4-pyridylmethyl)-4H-imi…

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) 1.14 5.8 -21.46 3 8 0 112 348.366 6 ↓
Lo Low (pH 4.5-6) 1.14 6.26 -41.32 4 8 1 113 349.374 6 ↓

Parameters Provided:

ring.id = 22444
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 = 22444 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=22444&filter.purchasability=annotated

Embed Link to Results