UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2802833
2802833
2802834
2802834
28226940
28226940
28226944
28226944

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-bromo-5-methyl-pyrazol-1-yl)-1-[4-(2-pyrimidyl)piperazino]propan-1-one (2S)-2-(4-bromo-5-methyl-pyrazol…

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 -2.57 -17.4 0 7 0 67 379.262 3 ↓

Analogs

2802833
2802833
2802834
2802834
28226940
28226940
28226944
28226944

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-bromo-5-methyl-pyrazol-1-yl)-1-[4-(2-pyrimidyl)piperazino]propan-1-one (2R)-2-(4-bromo-5-methyl-pyrazol…

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 -2.62 -17.35 0 7 0 67 379.262 3 ↓

Analogs

6398421
6398421
6398428
6398428
6398457
6398457
6398461
6398461
26771322
26771322

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-bromo-3-methyl-pyrazol-1-yl)-1-[4-(2-pyrimidyl)piperazino]propan-1-one (2S)-2-(4-bromo-3-methyl-pyrazol…

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 -2.73 -15.03 0 7 0 67 379.262 3 ↓

Analogs

6398421
6398421
6398428
6398428
6398457
6398457
6398461
6398461
26771322
26771322

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-bromo-3-methyl-pyrazol-1-yl)-1-[4-(2-pyrimidyl)piperazino]propan-1-one (2R)-2-(4-bromo-3-methyl-pyrazol…

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 -2.75 -10.96 0 7 0 67 379.262 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-2-pyrazol-1-yl-ethanone 1-[4-(4-ethoxypyrimidin-2-yl)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) 0.82 6.74 -18 0 8 0 76 316.365 5 ↓
Lo Low (pH 4.5-6) 0.82 7.06 -45.12 1 8 1 78 317.373 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]ethanone 2-(3,5-dimethylpyrazol-1-yl)-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) 1.26 7.74 -17.14 0 8 0 76 344.419 5 ↓
Lo Low (pH 4.5-6) 1.26 8.08 -45.87 1 8 1 78 345.427 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[4-(4-ethoxy-6-methyl-pyrimidin-2-yl)piperazin-1-yl]-2-pyrazol-1-yl-propan-1-one (2R)-1-[4-(4-ethoxy-6-methyl-pyr…

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) 1.62 7.57 -13.99 0 8 0 76 344.419 5 ↓
Mid Mid (pH 6-8) 1.62 7.88 -40.85 1 8 1 78 345.427 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[4-(4-ethoxy-6-methyl-pyrimidin-2-yl)piperazin-1-yl]-2-pyrazol-1-yl-propan-1-one (2S)-1-[4-(4-ethoxy-6-methyl-pyr…

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) 1.62 7.58 -14.76 0 8 0 76 344.419 5 ↓
Mid Mid (pH 6-8) 1.62 7.83 -39.24 1 8 1 78 345.427 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-methoxy-6-methyl-pyrimidin-2-yl)piperazin-1-yl]ethanone 2-(3,5-dimethylpyrazol-1-yl)-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) 1.32 7.41 -17.12 0 8 0 76 344.419 4 ↓
Mid Mid (pH 6-8) 1.32 7.69 -45.68 1 8 1 78 345.427 4 ↓

Parameters Provided:

ring.id = 234159
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 = 234159 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=234159&filter.purchasability=annotated

Embed Link to Results