UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-ethylpiperazin-1-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one 2-(4-ethylpiperazin-1-yl)-5,5-di…

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) 2.83 8.52 -47.21 1 4 1 38 294.444 2 ↓
Mid Mid (pH 6-8) 2.83 6.29 -9 0 4 0 36 293.436 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-ethylpiperazin-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-(4-ethylpiperazin-1-yl)-5,6-di…

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) 1.94 7.61 -47.78 1 4 1 38 266.39 2 ↓
Mid Mid (pH 6-8) 1.94 5.36 -9.72 0 4 0 36 265.382 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,5-dimethyl-2-(4-methylpiperazin-1-yl)-4,6-dihydro-1,3-benzothiazol-7-one 5,5-dimethyl-2-(4-methylpiperazi…

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) 2.46 7.86 -48.84 1 4 1 38 280.417 1 ↓
Mid Mid (pH 6-8) 2.46 5.52 -9.2 0 4 0 36 279.409 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-methylpiperazin-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-(4-methylpiperazin-1-yl)-5,6-d…

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) 1.57 6.94 -49.32 1 4 1 38 252.363 1 ↓
Mid Mid (pH 6-8) 1.57 4.58 -9.97 0 4 0 36 251.355 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-isopropylpiperazin-1-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one 2-(4-isopropylpiperazin-1-yl)-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) 3.13 9.02 -45.35 1 4 1 38 308.471 2 ↓
Mid Mid (pH 6-8) 3.13 6.86 -8.92 0 4 0 36 307.463 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-isopropylpiperazin-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-(4-isopropylpiperazin-1-yl)-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) 2.24 8.1 -45.9 1 4 1 38 280.417 2 ↓
Mid Mid (pH 6-8) 2.24 5.94 -9.56 0 4 0 36 279.409 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-tert-butylpiperazin-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-(4-tert-butylpiperazin-1-yl)-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) 2.75 8.3 -44.62 1 4 1 38 294.444 2 ↓
Mid Mid (pH 6-8) 2.75 6.24 -9.42 0 4 0 36 293.436 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-[4-[(1R)-1-methylpropyl]pipera…

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) 2.78 8.67 -45.91 1 4 1 38 294.444 3 ↓
Mid Mid (pH 6-8) 2.78 6.8 -9.29 0 4 0 36 293.436 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-[4-[(1S)-1-methylpropyl]pipera…

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) 2.78 8.69 -46.02 1 4 1 38 294.444 3 ↓
Mid Mid (pH 6-8) 2.78 6.86 -9.32 0 4 0 36 293.436 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-isobutylpiperazin-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one 2-(4-isobutylpiperazin-1-yl)-5,6…

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) 2.69 9.04 -48.11 1 4 1 38 294.444 3 ↓
Mid Mid (pH 6-8) 2.69 7.09 -9.43 0 4 0 36 293.436 3 ↓

Parameters Provided:

ring.id = 157511
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 = 157511 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=157511&filter.purchasability=annotated

Embed Link to Results