UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-aminophenyl)cyclohexane-1,3-dione 5-(4-aminophenyl)cyclohexane-1,3…

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) 0.47 4.36 -10.46 2 3 0 60 203.241 1 ↓
Mid Mid (pH 6-8) 1.21 4.16 -42.79 2 3 -1 66 202.233 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-Aminophenyl)cyclohexane-1,3-dione 5-(3-Aminophenyl)cyclohexane-1,3…

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) 0.44 4.36 -10.31 2 3 0 60 203.241 1 ↓
Mid Mid (pH 6-8) 1.19 4.16 -42.45 2 3 -1 66 202.233 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-aminophenyl)cyclohexane-1,3-dione 5-(2-aminophenyl)cyclohexane-1,3…

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) 0.35 4.48 -9.97 2 3 0 60 203.241 1 ↓
Mid Mid (pH 6-8) 1.10 4.28 -41.51 2 3 -1 66 202.233 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3,5-Dioxocyclohexyl)benzoicacid 4-(3,5-Dioxocyclohexyl)benzoicacid

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) 1.30 7.05 -55.23 0 4 -1 74 231.227 2 ↓
Ref Reference (pH 7) 2.05 6.85 -91.22 0 4 -2 80 230.219 2 ↓
Mid Mid (pH 6-8) 2.05 6.85 -91.19 0 4 -2 80 230.219 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-Fluorophenyl)cyclohexane-1,3-dione 5-(3-Fluorophenyl)cyclohexane-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) 1.53 6.56 -10.09 0 2 0 34 206.216 1 ↓
Ref Reference (pH 7) 2.28 6.36 -41.27 0 2 -1 40 205.208 1 ↓
Mid Mid (pH 6-8) 2.28 6.36 -41.25 0 2 -1 40 205.208 1 ↓

Analogs

36721163
36721163
34973018
34973018
34973020
34973020
34973022
34973022
34973024
34973024

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-nitrophenyl)cyclohexane-1,3-dione 5-(3-nitrophenyl)cyclohexane-1,3…

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) 1.33 7.2 -18.65 0 5 0 80 233.223 2 ↓
Ref Reference (pH 7) 2.07 7 -43.91 0 5 -1 86 232.215 2 ↓
Mid Mid (pH 6-8) 2.07 7 -43.95 0 5 -1 86 232.215 2 ↓

Analogs

36683814
36683814
36988251
36988251
36988263
36988263

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-nitrophenyl)cyclohexane-1,3-dione 5-(2-nitrophenyl)cyclohexane-1,3…

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) 0.83 7.1 -19.58 0 5 0 80 233.223 2 ↓
Ref Reference (pH 7) 1.58 6.9 -50.52 0 5 -1 86 232.215 2 ↓
Mid Mid (pH 6-8) 1.58 6.9 -50.51 0 5 -1 86 232.215 2 ↓

Parameters Provided:

ring.id = 510687
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 = 510687 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=510687&filter.purchasability=annotated

Embed Link to Results