UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,8aS)-4-(3-fluorophenyl)-3-methyl-1-[(5S)-5H-purin-6-yl]-2,4,6,8a-tetrahydropyrazolo[3,4-e][1,4]t (4S,8aS)-4-(3-fluorophenyl)-3-me…

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) 1.36 7.11 -11.98 2 8 0 94 397.439 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,8aS)-4-(4-hydroxyphenyl)-3-methyl-1-[(5S)-5H-purin-6-yl]-2,4,6,8a-tetrahydropyrazolo[3,4-e][1,4] (4R,8aS)-4-(4-hydroxyphenyl)-3-m…

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) 0.74 4.29 -13.29 3 9 0 114 395.448 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7aS)-4-(2-bromophenyl)-3-methyl-1-[(5S)-5H-purin-6-yl]-2,4,5,7a-tetrahydropyrazolo[3,4-b]pyridin (4R,7aS)-4-(2-bromophenyl)-3-met…

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) 1.74 7.42 -12.83 2 8 0 94 426.278 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,7aS)-4-(2,4-dimethoxyphenyl)-3-methyl-1-[(5S)-5H-purin-6-yl]-2,4,5,7a-tetrahydropyrazolo[3,4-b]p (4S,7aS)-4-(2,4-dimethoxyphenyl)…

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) 1.02 5.61 -14.18 2 10 0 112 407.434 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,7aS)-4-(3-hydroxy-4-methoxy-phenyl)-3-methyl-1-[(5S)-5H-purin-6-yl]-2,4,5,7a-tetrahydropyrazolo[ (4S,7aS)-4-(3-hydroxy-4-methoxy-…

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) 0.79 4.04 -18.76 3 10 0 123 393.407 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7aS)-4-(3-hydroxy-4-methoxy-phenyl)-3-methyl-1-[(5S)-5H-purin-6-yl]-2,4,5,7a-tetrahydropyrazolo[ (4R,7aS)-4-(3-hydroxy-4-methoxy-…

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) 0.79 3.79 -16.55 3 10 0 123 393.407 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,8aS)-4-(3,4-difluorophenyl)-3-methyl-1-[(5S)-5H-purin-6-yl]-2,4,6,8a-tetrahydropyrazolo[3,4-e][1 (4R,8aS)-4-(3,4-difluorophenyl)-…

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) 1.47 7.27 -13.96 2 8 0 94 415.429 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,8aR)-4-(3-hydroxy-4-methoxy-phenyl)-3-methyl-1-[(5S)-5H-purin-6-yl]-2,4,6,8a-tetrahydropyrazolo[ (4S,8aR)-4-(3-hydroxy-4-methoxy-…

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) 0.56 4.28 -16.57 3 10 0 123 425.474 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7aR)-3-methyl-4-phenyl-1-[(5S)-5H-purin-6-yl]-2,4,5,7a-tetrahydropyrazolo[3,4-b]pyridin-6-ol (4R,7aR)-3-methyl-4-phenyl-1-[(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) 1.45 6.81 -16.11 2 8 0 94 347.382 2 ↓

Parameters Provided:

ring.id = 338332
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 = 338332 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=338332&filter.purchasability=annotated

Embed Link to Results