UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4839695
4839695
16527250
16527250

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-chloro-6-methyl-benzofuran-3-yl)-1-(4-methylpiperazin-1-yl)ethanone 2-(5-chloro-6-methyl-benzofuran-…

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) 2.64 6.37 -11.58 0 4 0 37 306.793 2 ↓
Mid Mid (pH 6-8) 2.64 8.73 -48.9 1 4 1 38 307.801 2 ↓

Analogs

4839695
4839695
16527250
16527250

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-chloro-6-methyl-benzofuran-3-yl)-1-(4-ethylpiperazin-1-yl)ethanone 2-(5-chloro-6-methyl-benzofuran-…

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) 3.02 7.19 -11.44 0 4 0 37 320.82 3 ↓
Mid Mid (pH 6-8) 3.02 9.4 -47.82 1 4 1 38 321.828 3 ↓

Analogs

16527250
16527250
4839339
4839339

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-chloro-4,6-dimethyl-benzofuran-3-yl)-1-(4-methylpiperazin-1-yl)ethanone 2-(5-chloro-4,6-dimethyl-benzofu…

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) 3.02 6.67 -11.66 0 4 0 37 320.82 2 ↓
Mid Mid (pH 6-8) 3.02 9.02 -50.1 1 4 1 38 321.828 2 ↓

Analogs

16527250
16527250
4839339
4839339

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-chloro-4,6-dimethyl-benzofuran-3-yl)-1-(4-ethylpiperazin-1-yl)ethanone 2-(5-chloro-4,6-dimethyl-benzofu…

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) 3.40 7.48 -11.53 0 4 0 37 334.847 3 ↓
Mid Mid (pH 6-8) 3.40 9.69 -49.06 1 4 1 38 335.855 3 ↓

Analogs

13999692
13999692
27587532
27587532
19897803
19897803

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-ethylpiperazin-1-yl)-2-(5-methylbenzofuran-3-yl)ethanone 1-(4-ethylpiperazin-1-yl)-2-(5-m…

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) 2.41 6.76 -12.29 0 4 0 37 286.375 3 ↓
Mid Mid (pH 6-8) 2.41 8.97 -49.13 1 4 1 38 287.383 3 ↓

Analogs

13999692
13999692
28875054
28875054
27587532
27587532
19897803
19897803

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-ethylbenzofuran-3-yl)-1-(4-ethylpiperazin-1-yl)ethanone 2-(5-ethylbenzofuran-3-yl)-1-(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) 2.88 7.51 -11.93 0 4 0 37 300.402 4 ↓
Mid Mid (pH 6-8) 2.88 9.72 -48.87 1 4 1 38 301.41 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-2-[4-[2-(5,6-dimethylbenzofuran-3-yl)acetyl]piperazin-1-yl]acetamide N-allyl-2-[4-[2-(5,6-dimethylben…

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) 2.67 6.48 -19.43 1 6 0 66 369.465 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5,6-dimethylbenzofuran-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone 2-(5,6-dimethylbenzofuran-3-yl)-…

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) 1.79 5.51 -20.07 0 6 0 71 350.44 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[2-(6,7-dimethylbenzofuran-3-yl)acetyl]piperazin-1-yl]-N-isopropyl-2-oxo-acetamide 2-[4-[2-(6,7-dimethylbenzofuran-…

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) 1.51 6.94 -14.7 1 7 0 83 385.464 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5,6-dimethylbenzofuran-3-yl)-1-(4-methylpiperazin-1-yl)ethanone 2-(5,6-dimethylbenzofuran-3-yl)-…

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) 2.41 8.85 -50.59 1 4 1 38 287.383 2 ↓
Mid Mid (pH 6-8) 2.41 6.5 -12.72 0 4 0 37 286.375 2 ↓

Parameters Provided:

ring.id = 3073
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 = 3073 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3073&filter.purchasability=annotated

Embed Link to Results