UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-fluorophenyl) (2-fluorophenyl)

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) 3.83 9.16 -40.4 0 5 -1 67 343.359 4 ↓
Mid Mid (pH 6-8) 3.37 10.45 -12.56 1 5 0 64 344.367 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl) (4-chlorophenyl)

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) 4.02 8.6 -35.99 0 5 -1 67 345.787 3 ↓
Mid Mid (pH 6-8) 3.56 9.86 -10.72 1 5 0 64 346.795 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: p-tolyl p-tolyl

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) 3.79 8.73 -37.55 0 5 -1 67 325.369 3 ↓
Mid Mid (pH 6-8) 3.33 10 -10.96 1 5 0 64 326.377 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: m-tolyl m-tolyl

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) 3.77 8.73 -37.61 0 5 -1 67 325.369 3 ↓
Mid Mid (pH 6-8) 3.31 10 -11 1 5 0 64 326.377 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: o-tolyl o-tolyl

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) 3.74 8.72 -37.8 0 5 -1 67 325.369 3 ↓
Mid Mid (pH 6-8) 3.28 9.99 -11.12 1 5 0 64 326.377 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl) (4-fluorophenyl)

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 8.14 -36.24 0 5 -1 67 329.332 3 ↓
Mid Mid (pH 6-8) 3.05 9.41 -11.18 1 5 0 64 330.34 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: phenyl phenyl

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) 3.34 8.08 -37.69 0 5 -1 67 311.342 3 ↓
Mid Mid (pH 6-8) 2.88 9.34 -11.06 1 5 0 64 312.35 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-chlorophenyl) (3-chlorophenyl)

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) 3.99 8.59 -37.5 0 5 -1 67 345.787 3 ↓
Mid Mid (pH 6-8) 3.54 9.85 -11.54 1 5 0 64 346.795 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-fluorophenyl) (3-fluorophenyl)

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 8.15 -38.05 0 5 -1 67 329.332 3 ↓
Mid Mid (pH 6-8) 3.02 9.41 -12.15 1 5 0 64 330.34 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,4-dimethylphenyl) (3,4-dimethylphenyl)

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) 4.17 9.3 -37.86 0 5 -1 67 339.396 3 ↓
Mid Mid (pH 6-8) 3.71 10.55 -11.07 1 5 0 64 340.404 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,5-dimethylphenyl) (3,5-dimethylphenyl)

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) 4.17 9.4 -37.73 0 5 -1 67 339.396 3 ↓
Mid Mid (pH 6-8) 3.71 10.65 -11.06 1 5 0 64 340.404 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,5-dimethylphenyl) (2,5-dimethylphenyl)

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) 4.17 9.39 -37.95 0 5 -1 67 339.396 3 ↓
Mid Mid (pH 6-8) 3.71 10.66 -11.15 1 5 0 64 340.404 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,3-dimethylphenyl) (2,3-dimethylphenyl)

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) 4.14 9.28 -38.01 0 5 -1 67 339.396 3 ↓
Mid Mid (pH 6-8) 3.68 10.54 -11.25 1 5 0 64 340.404 3 ↓

Parameters Provided:

ring.id = 422363
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 = 422363 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=422363&filter.purchasability=annotated

Embed Link to Results