UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,4-dimethyl-1-(p-tolyl)-5H-pyrimidin-1-ium-2-thiol 4,4-dimethyl-1-(p-tolyl)-5H-pyri…

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) 3.53 8.99 -11.99 1 2 0 15 232.352 1 ↓
Mid Mid (pH 6-8) 3.57 8.24 -45.57 0 2 -1 16 231.344 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-chloro-4-methoxy-phenyl)-4,4-dimethyl-5H-pyrimidin-1-ium-2-thiol 1-(3-chloro-4-methoxy-phenyl)-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) 3.74 8.16 -13.33 1 3 0 24 282.796 2 ↓
Mid Mid (pH 6-8) 3.78 7.41 -45.09 0 3 -1 25 281.788 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-chlorophenyl)-4,4-dimethyl-5H-pyrimidin-1-ium-2-thiol 1-(4-chlorophenyl)-4,4-dimethyl-…

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) 3.76 8.83 -11.11 1 2 0 15 252.77 1 ↓
Mid Mid (pH 6-8) 3.80 8.08 -41.45 0 2 -1 16 251.762 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-ethyl-6-methyl-phenyl)-4,4-dimethyl-5H-pyrimidin-1-ium-2-thiol 1-(2-ethyl-6-methyl-phenyl)-4,4-…

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) 4.35 10.24 -12.06 1 2 0 15 260.406 2 ↓
Mid Mid (pH 6-8) 4.39 9.61 -44.52 0 2 -1 16 259.398 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-butoxyphenyl)-4,4-dimethyl-5H-pyrimidin-1-ium-2-thiol 1-(4-butoxyphenyl)-4,4-dimethyl-…

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) 4.57 10.11 -12.16 1 3 0 24 290.432 5 ↓
Mid Mid (pH 6-8) 4.61 9.37 -44 0 3 -1 25 289.424 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,6-dimethylphenyl)-4,4-dimethyl-5H-pyrimidin-1-ium-2-thiol 1-(2,6-dimethylphenyl)-4,4-dimet…

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) 3.88 9.74 -12.13 1 2 0 15 246.379 1 ↓
Mid Mid (pH 6-8) 3.92 9.08 -44.5 0 2 -1 16 245.371 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,3-dimethylphenyl)-4,4-dimethyl-5H-pyrimidin-1-ium-2-thiol 1-(2,3-dimethylphenyl)-4,4-dimet…

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) 3.88 9.58 -12.18 1 2 0 15 246.379 1 ↓
Mid Mid (pH 6-8) 3.92 8.88 -45.03 0 2 -1 16 245.371 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-bromophenyl)-4,4-dimethyl-5H-pyrimidin-1-ium-2-thiol 1-(4-bromophenyl)-4,4-dimethyl-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) 3.89 8.93 -11.13 1 2 0 15 297.221 1 ↓
Mid Mid (pH 6-8) 3.93 8.19 -41.37 0 2 -1 16 296.213 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,5-dimethylphenyl)-4,4-dimethyl-5H-pyrimidin-1-ium-2-thiol 1-(3,5-dimethylphenyl)-4,4-dimet…

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) 3.90 9.63 -12.17 1 2 0 15 246.379 1 ↓
Mid Mid (pH 6-8) 3.94 8.9 -46.65 0 2 -1 16 245.371 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,5-dimethylphenyl)-4,4-dimethyl-5H-pyrimidin-1-ium-2-thiol 1-(2,5-dimethylphenyl)-4,4-dimet…

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) 3.90 9.69 -12.18 1 2 0 15 246.379 1 ↓
Mid Mid (pH 6-8) 3.94 9.02 -45.08 0 2 -1 16 245.371 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,4-dimethylphenyl)-4,4-dimethyl-5H-pyrimidin-1-ium-2-thiol 1-(2,4-dimethylphenyl)-4,4-dimet…

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) 3.90 9.84 -11.92 1 2 0 15 246.379 1 ↓
Mid Mid (pH 6-8) 3.94 9.16 -44.64 0 2 -1 16 245.371 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dimethylphenyl)-4,4-dimethyl-5H-pyrimidin-1-ium-2-thiol 1-(3,4-dimethylphenyl)-4,4-dimet…

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) 3.90 9.53 -12.2 1 2 0 15 246.379 1 ↓
Mid Mid (pH 6-8) 3.94 8.79 -46.47 0 2 -1 16 245.371 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-5H-pyrimidin-1-ium-2-thiol 4,4-dimethyl-1-[2-(trifluorometh…

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) 3.93 8.94 -13.01 1 2 0 15 286.322 2 ↓
Mid Mid (pH 6-8) 3.97 8.3 -45.19 0 2 -1 16 285.314 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,4-dimethyl-1-[3-(trifluoromethyl)phenyl]-5H-pyrimidin-1-ium-2-thiol 4,4-dimethyl-1-[3-(trifluorometh…

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) 3.95 9.32 -12.51 1 2 0 15 286.322 2 ↓
Mid Mid (pH 6-8) 3.99 8.58 -41.68 0 2 -1 16 285.314 2 ↓

Parameters Provided:

ring.id = 159498
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 = 159498 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=159498&filter.purchasability=annotated

Embed Link to Results