UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-4-(2H-tetrazol-5-yl)piperazine 1-methyl-4-(2H-tetrazol-5-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) -0.44 1.68 -39.17 0 6 -1 59 167.196 1 ↓
Mid Mid (pH 6-8) -0.44 1.61 -5.31 1 6 0 61 168.204 1 ↓
Lo Low (pH 4.5-6) -0.44 4.11 -48.2 2 6 1 62 169.212 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(1-methyltetrazol-5-yl)piperazin-1-yl]acetic 2-[4-(1-methyltetrazol-5-yl)pipe…

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) -2.03 5.52 -39.29 1 8 0 91 226.24 3 ↓
Hi High (pH 8-9.5) -2.03 3.38 -45.84 0 8 -1 90 225.232 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-(1-methyltetrazol-5-yl)piperazin-1-yl]propanoic 3-[4-(1-methyltetrazol-5-yl)pipe…

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) -0.85 6.15 -56.76 1 8 0 91 240.267 4 ↓
Mid Mid (pH 6-8) -0.85 3.94 -48.54 0 8 -1 90 239.259 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-(1-methyltetrazol-5-yl)piperazin-1-yl]propanoic (2S)-2-[4-(1-methyltetrazol-5-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) -2.25 6.04 -38.79 1 8 0 91 240.267 3 ↓
Hi High (pH 8-9.5) -2.25 3.78 -45.42 0 8 -1 90 239.259 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-(1-methyltetrazol-5-yl)piperazin-1-yl]propanoic (2R)-2-[4-(1-methyltetrazol-5-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) -2.25 6.1 -39.5 1 8 0 91 240.267 3 ↓
Hi High (pH 8-9.5) -2.25 4.01 -47.56 0 8 -1 90 239.259 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-(1-methyltetrazol-5-yl)piperazin-1-yl]propan-1-amine 3-[4-(1-methyltetrazol-5-yl)pipe…

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) -1.29 1.4 -51.68 3 7 1 78 226.308 4 ↓
Mid Mid (pH 6-8) -1.29 3.62 -121.54 4 7 2 79 227.316 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(1-methyltetrazol-5-yl)piperazin-1-yl]ethanamine 2-[4-(1-methyltetrazol-5-yl)pipe…

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) -1.56 0.64 -52.39 3 7 1 78 212.281 3 ↓
Lo Low (pH 4.5-6) -1.56 2.84 -131.88 4 7 2 79 213.289 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-(1-methyltetrazol-5-yl)piperazin-1-yl]butan-1-amine 4-[4-(1-methyltetrazol-5-yl)pipe…

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) -1.02 4.4 -112.56 4 7 2 79 241.343 5 ↓
Mid Mid (pH 6-8) -1.02 2.19 -50.27 3 7 1 78 240.335 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-3-[4-(1-methyltetrazol-5-yl)piperazin-1-yl]propan-1-amine (2S)-2-methyl-3-[4-(1-methyltetr…

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 2.41 -51.33 3 7 1 78 240.335 4 ↓
Mid Mid (pH 6-8) -0.82 4.34 -119.22 4 7 2 79 241.343 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-3-[4-(1-methyltetrazol-5-yl)piperazin-1-yl]propan-1-amine (2R)-2-methyl-3-[4-(1-methyltetr…

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 2.41 -51.3 3 7 1 78 240.335 4 ↓
Mid Mid (pH 6-8) -0.82 4.34 -119.12 4 7 2 79 241.343 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[4-(1-methyltetrazol-5-yl)piperazin-1-yl]pentan-1-amine 5-[4-(1-methyltetrazol-5-yl)pipe…

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) -0.52 5.18 -106.97 4 7 2 79 255.37 6 ↓
Mid Mid (pH 6-8) -0.52 2.97 -49.53 3 7 1 78 254.362 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[4-(1-methyltetrazol-5-yl)piperazin-1-yl]pentan-1-amine (3S)-3-[4-(1-methyltetrazol-5-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) -0.43 2.67 -54.1 3 7 1 78 254.362 5 ↓
Mid Mid (pH 6-8) -0.43 4.47 -130.24 4 7 2 79 255.37 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[4-(1-methyltetrazol-5-yl)piperazin-1-yl]pentan-1-amine (3R)-3-[4-(1-methyltetrazol-5-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) -0.43 2.61 -54.02 3 7 1 78 254.362 5 ↓
Mid Mid (pH 6-8) -0.43 4.49 -117.43 4 7 2 79 255.37 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-(1-methyltetrazol-5-yl)piperazine (3R)-3-methyl-1-(1-methyltetrazo…

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) -0.28 3.28 -49.34 2 6 1 63 183.239 1 ↓
Hi High (pH 8-9.5) -0.28 2.04 -7.91 1 6 0 59 182.231 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-(1-methyltetrazol-5-yl)piperazine (3S)-3-methyl-1-(1-methyltetrazo…

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) -0.28 3.28 -49.36 2 6 1 63 183.239 1 ↓
Hi High (pH 8-9.5) -0.28 2.03 -8.86 1 6 0 59 182.231 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5R)-3,5-dimethyl-1-(1-methyltetrazol-5-yl)piperazine (3S,5R)-3,5-dimethyl-1-(1-methyl…

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) 0.05 3.94 -46.44 2 6 1 63 197.266 1 ↓
Hi High (pH 8-9.5) 0.05 2.78 -7.67 1 6 0 59 196.258 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S)-3,5-dimethyl-1-(1-methyltetrazol-5-yl)piperazine (3S,5S)-3,5-dimethyl-1-(1-methyl…

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) 0.05 4.06 -48.87 2 6 1 63 197.266 1 ↓
Hi High (pH 8-9.5) 0.05 2.86 -8.5 1 6 0 59 196.258 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5R)-3,5-dimethyl-1-(1-methyltetrazol-5-yl)piperazine (3R,5R)-3,5-dimethyl-1-(1-methyl…

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) 0.05 4.05 -48.84 2 6 1 63 197.266 1 ↓
Hi High (pH 8-9.5) 0.05 2.86 -8.46 1 6 0 59 196.258 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-1-(1-methyltetrazol-5-yl)piperazine (2R)-2-methyl-1-(1-methyltetrazo…

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) -0.63 2.17 -53.06 2 6 1 63 183.239 1 ↓
Hi High (pH 8-9.5) -0.63 0.81 -8.15 1 6 0 59 182.231 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-1-(1-methyltetrazol-5-yl)piperazine (2S)-2-methyl-1-(1-methyltetrazo…

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) -0.63 2.17 -52.99 2 6 1 63 183.239 1 ↓
Hi High (pH 8-9.5) -0.63 0.82 -9.06 1 6 0 59 182.231 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(1-methyltetrazol-5-yl)piperazin-1-yl]ethanol 2-[4-(1-methyltetrazol-5-yl)pipe…

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) -1.00 -0.03 -9.49 1 7 0 70 212.257 3 ↓
Mid Mid (pH 6-8) -1.00 2.26 -44.17 2 7 1 72 213.265 3 ↓

Parameters Provided:

ring.id = 286541
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 = 286541 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=286541&filter.purchasability=annotated

Embed Link to Results