UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-(4-fluorophenyl)-5-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-4-yl] 3-[3-(4-fluorophenyl)-5-[2-(4-me…

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) 0.79 6.78 -56.45 0 10 -1 129 470.528 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-(4-methoxyphenyl)-5-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-4-yl 3-[3-(4-methoxyphenyl)-5-[2-(4-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) 0.68 6.02 -59.57 0 11 -1 138 482.564 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-(4-methoxyphenyl)-5-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-4-yl 2-[3-(4-methoxyphenyl)-5-[2-(4-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) 0.41 5.57 -61.54 0 11 -1 138 468.537 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxo-ethyl]sulfanyl-5-(m-tolyl)-1,2,4-triazol-4-yl]acetic 2-[3-[2-(4-methylsulfonylpiperaz…

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) 0.78 6.96 -62.62 0 10 -1 129 452.538 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-(4-chlorophenyl)-5-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-4-yl] 2-[3-(4-chlorophenyl)-5-[2-(4-me…

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) 1.03 6.8 -57.65 0 10 -1 129 472.956 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxo-ethyl]sulfanyl-5-(p-tolyl)-1,2,4-triazol-4-yl]acetic 2-[3-[2-(4-methylsulfonylpiperaz…

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) 0.81 6.96 -61.42 0 10 -1 129 452.538 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-(4-ethoxyphenyl)-5-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-4-yl] 2-[3-(4-ethoxyphenyl)-5-[2-(4-me…

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) 0.79 6.51 -61.27 0 11 -1 138 482.564 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-(4-ethoxyphenyl)-5-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-4-yl] 3-[3-(4-ethoxyphenyl)-5-[2-(4-me…

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) 1.06 6.95 -59.42 0 11 -1 138 496.591 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxo-ethyl]sulfanyl-5-(p-tolyl)-1,2,4-triazol-4-yl]propano 3-[3-[2-(4-methylsulfonylpiperaz…

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) 1.08 7.41 -58.72 0 10 -1 129 466.565 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxo-ethyl]sulfanyl-5-(m-tolyl)-1,2,4-triazol-4-yl]propano 3-[3-[2-(4-methylsulfonylpiperaz…

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) 1.05 7.39 -59.13 0 10 -1 129 466.565 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-amino-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one (2R)-2-[[4-amino-5-(p-tolyl)-1,2…

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) 2.31 7.51 -12.38 2 7 0 80 374.514 5 ↓
Mid Mid (pH 6-8) 2.31 9.84 -49.21 3 7 1 81 375.522 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-amino-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one (2S)-2-[[4-amino-5-(p-tolyl)-1,2…

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) 2.31 7.63 -12.36 2 7 0 80 374.514 5 ↓
Mid Mid (pH 6-8) 2.31 9.9 -48.96 3 7 1 81 375.522 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1- (2R)-2-[[4-amino-5-(4-methoxyphe…

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) 1.92 6.17 -13.19 2 8 0 90 390.513 6 ↓
Mid Mid (pH 6-8) 1.92 8.49 -50.2 3 8 1 91 391.521 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1- (2S)-2-[[4-amino-5-(4-methoxyphe…

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) 1.92 6.29 -13.08 2 8 0 90 390.513 6 ↓
Mid Mid (pH 6-8) 1.92 8.56 -49.98 3 8 1 91 391.521 6 ↓

Parameters Provided:

ring.id = 36660
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 = 36660 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=36660&filter.purchasability=annotated

Embed Link to Results