UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(Z)-3-chlorobut-2-enyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-purine-2,6-dione 7-[(Z)-3-chlorobut-2-enyl]-8-[4-…

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) -0.04 2.55 -10.18 2 9 0 99 382.852 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(E)-3-chlorobut-2-enyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-purine-2,6-dione 7-[(E)-3-chlorobut-2-enyl]-8-[4-…

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) 0.97 5.05 -11.31 1 9 0 89 396.879 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentyl pentyl

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) 2.05 9.75 -10.49 1 10 0 105 420.514 10 ↓

Analogs

62720569
62720569
265735
265735

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(4-ethylpiperazin-1-yl)-3-methyl-7-propyl-purine-2,6-dione 8-(4-ethylpiperazin-1-yl)-3-meth…

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) 0.62 -2.91 -46.92 2 8 1 80 321.405 4 ↓
Mid Mid (pH 6-8) 0.62 -2.62 -107.19 3 8 2 82 322.413 4 ↓

Analogs

13370180
13370180
19912146
19912146
33151413
33151413
2395366
2395366
5909255
5909255

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(Z)-3-chlorobut-2-enyl]-8-(4-ethylpiperazin-1-yl)-3-methyl-purine-2,6-dione 7-[(Z)-3-chlorobut-2-enyl]-8-(4-…

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) 0.97 -2.7 -44.25 2 8 1 80 367.861 4 ↓
Mid Mid (pH 6-8) 0.97 -2.41 -103.77 3 8 2 82 368.869 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-ethyl-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-purine-2,6-dione 7-ethyl-8-[4-(2-hydroxyethyl)pip…

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) -0.89 0.66 -11.18 2 9 0 99 322.369 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-propyl-purine-2,6-dione 8-[4-(2-hydroxyethyl)piperazin-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) -0.39 1.39 -10.96 2 9 0 99 336.396 5 ↓

Parameters Provided:

ring.id = 59651
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 = 59651 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=59651&filter.purchasability=annotated

Embed Link to Results