UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-5-(4-isopropylpiperazin-1-yl)-1,2,4-triazole-3-thiol 4-ethyl-5-(4-isopropylpiperazin-…

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 9.51 -51.75 2 5 1 41 256.399 3 ↓
Mid Mid (pH 6-8) 0.81 7.34 -9.65 1 5 0 40 255.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-isopropylpiperazin-1-yl)-4-propyl-1,2,4-triazole-3-thiol 5-(4-isopropylpiperazin-1-yl)-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) 1.31 10.26 -52.01 2 5 1 41 270.426 4 ↓
Hi High (pH 8-9.5) 2.04 8.26 -41.44 1 5 0 38 269.418 4 ↓
Hi High (pH 8-9.5) 2.04 8.24 -44.21 0 5 -1 37 268.41 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-isopropylpiperazin-1-yl)-4-methyl-1,2,4-triazole-3-thiol 5-(4-isopropylpiperazin-1-yl)-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) 0.43 8.65 -51.23 2 5 1 41 242.372 2 ↓
Mid Mid (pH 6-8) 0.43 6.49 -9.94 1 5 0 40 241.364 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-isopropyl-5-(4-isopropylpiperazin-1-yl)-1,2,4-triazole-3-thiol 4-isopropyl-5-(4-isopropylpipera…

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) 1.17 9.68 -50.32 2 5 1 41 270.426 3 ↓
Mid Mid (pH 6-8) 1.17 7.53 -8.6 1 5 0 40 269.418 3 ↓

Analogs

42462787
42462787
42462789
42462789

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-5-(4-propylpiperazin-1-yl)-1,2,4-triazole-3-thiol 4-ethyl-5-(4-propylpiperazin-1-y…

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) 1.01 9.77 -54.55 2 5 1 41 256.399 4 ↓
Mid Mid (pH 6-8) 1.01 7.54 -9.72 1 5 0 40 255.391 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-5-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1,2,4-triazole-3-thiol 4-ethyl-5-[4-[(1R)-1-methylpropy…

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) 1.34 10.1 -51.78 2 5 1 41 270.426 4 ↓
Mid Mid (pH 6-8) 1.34 8.32 -9.4 1 5 0 40 269.418 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-5-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1,2,4-triazole-3-thiol 4-ethyl-5-[4-[(1S)-1-methylpropy…

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) 1.34 10.11 -51.97 2 5 1 41 270.426 4 ↓
Mid Mid (pH 6-8) 1.34 8.25 -9.48 1 5 0 40 269.418 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-4-propyl-1,2,4-triazole-3-thiol 5-[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) 1.85 10.87 -52.05 2 5 1 41 284.453 5 ↓
Hi High (pH 8-9.5) 2.58 9.24 -43.96 0 5 -1 37 282.437 5 ↓
Mid Mid (pH 6-8) 1.85 9.11 -9.2 1 5 0 40 283.445 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-4-propyl-1,2,4-triazole-3-thiol 5-[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) 1.85 10.83 -52.33 2 5 1 41 284.453 5 ↓
Hi High (pH 8-9.5) 2.58 9.13 -43.99 0 5 -1 37 282.437 5 ↓
Mid Mid (pH 6-8) 1.85 8.99 -9.21 1 5 0 40 283.445 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-5-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1,2,4-triazole-3-thiol 4-methyl-5-[4-[(1R)-1-methylprop…

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) 0.97 9.19 -51.53 2 5 1 41 256.399 3 ↓
Mid Mid (pH 6-8) 0.97 7.44 -9.69 1 5 0 40 255.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-5-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1,2,4-triazole-3-thiol 4-methyl-5-[4-[(1S)-1-methylprop…

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) 0.97 9.22 -51.47 2 5 1 41 256.399 3 ↓
Mid Mid (pH 6-8) 0.97 7.35 -9.66 1 5 0 40 255.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-isopropyl-5-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1,2,4-triazole-3-thiol 4-isopropyl-5-[4-[(1R)-1-methylp…

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) 1.71 10.26 -50.51 2 5 1 41 284.453 4 ↓
Mid Mid (pH 6-8) 1.71 8.52 -8.37 1 5 0 40 283.445 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-isopropyl-5-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1,2,4-triazole-3-thiol 4-isopropyl-5-[4-[(1S)-1-methylp…

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) 1.71 10.31 -50.43 2 5 1 41 284.453 4 ↓
Mid Mid (pH 6-8) 1.71 8.43 -8.34 1 5 0 40 283.445 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-5-(4-isobutylpiperazin-1-yl)-1,2,4-triazole-3-thiol 4-ethyl-5-(4-isobutylpiperazin-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 10.45 -54.13 2 5 1 41 270.426 4 ↓
Mid Mid (pH 6-8) 1.26 8.49 -9.5 1 5 0 40 269.418 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-isobutylpiperazin-1-yl)-4-propyl-1,2,4-triazole-3-thiol 5-(4-isobutylpiperazin-1-yl)-4-p…

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) 1.76 11.19 -54.17 2 5 1 41 284.453 5 ↓
Hi High (pH 8-9.5) 2.49 9.43 -43.91 0 5 -1 37 282.437 5 ↓
Mid Mid (pH 6-8) 2.49 11.32 -65.87 1 5 0 38 283.445 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-isobutylpiperazin-1-yl)-4-methyl-1,2,4-triazole-3-thiol 5-(4-isobutylpiperazin-1-yl)-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) 0.88 9.56 -53.4 2 5 1 41 256.399 3 ↓
Mid Mid (pH 6-8) 0.88 7.63 -9.76 1 5 0 40 255.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-isobutylpiperazin-1-yl)-4-isopropyl-1,2,4-triazole-3-thiol 5-(4-isobutylpiperazin-1-yl)-4-i…

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 10.62 -52.7 2 5 1 41 284.453 4 ↓
Mid Mid (pH 6-8) 1.62 8.7 -8.43 1 5 0 40 283.445 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-tert-butylpiperazin-1-yl)-4-propyl-1,2,4-triazole-3-thiol 5-(4-tert-butylpiperazin-1-yl)-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) 1.82 10.47 -50.97 2 5 1 41 284.453 4 ↓
Hi High (pH 8-9.5) 2.55 8.54 -41.15 1 5 0 38 283.445 4 ↓
Hi High (pH 8-9.5) 2.55 8.53 -44.2 0 5 -1 37 282.437 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-tert-butylpiperazin-1-yl)-4-isopropyl-1,2,4-triazole-3-thiol 5-(4-tert-butylpiperazin-1-yl)-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) 1.69 9.89 -49.32 2 5 1 41 284.453 3 ↓
Mid Mid (pH 6-8) 1.69 7.82 -8.39 1 5 0 40 283.445 3 ↓

Analogs

36865526
36865526
21949594
21949594
21949941
21949941

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-tert-butylpiperazin-1-yl)-4-methyl-1,2,4-triazole-3-thiol 5-(4-tert-butylpiperazin-1-yl)-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) 0.95 8.85 -50.25 2 5 1 41 256.399 2 ↓
Mid Mid (pH 6-8) 0.95 6.78 -9.72 1 5 0 40 255.391 2 ↓

Analogs

36865526
36865526

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-tert-butylpiperazin-1-yl)-4-ethyl-1,2,4-triazole-3-thiol 5-(4-tert-butylpiperazin-1-yl)-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) 1.32 9.71 -50.75 2 5 1 41 270.426 3 ↓
Mid Mid (pH 6-8) 1.32 7.63 -9.5 1 5 0 40 269.418 3 ↓

Parameters Provided:

ring.id = 114374
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 = 114374 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=114374&filter.purchasability=annotated

Embed Link to Results