UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-1-(2-imidazol-1-ylethyl)-2,6-dimethyl-piperazine (2S,6R)-1-(2-imidazol-1-ylethyl)…

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) -0.02 4.53 -86.89 3 4 2 39 210.325 3 ↓
Hi High (pH 8-9.5) -0.02 2.69 -5.65 1 4 0 33 208.309 3 ↓
Mid Mid (pH 6-8) -0.02 4.01 -46.96 2 4 1 38 209.317 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-1-(2-imidazol-1-ylethyl)-2,6-dimethyl-piperazine (2S,6S)-1-(2-imidazol-1-ylethyl)…

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) -0.02 4.75 -82.99 3 4 2 39 210.325 3 ↓
Hi High (pH 8-9.5) -0.02 3.07 -5.75 1 4 0 33 208.309 3 ↓
Mid Mid (pH 6-8) -0.02 4.25 -45.2 2 4 1 38 209.317 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-1-(2-imidazol-1-ylethyl)-2,6-dimethyl-piperazine (2R,6R)-1-(2-imidazol-1-ylethyl)…

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) -0.02 4.77 -82.21 3 4 2 39 210.325 3 ↓
Hi High (pH 8-9.5) -0.02 3.09 -5.73 1 4 0 33 208.309 3 ↓
Mid Mid (pH 6-8) -0.02 4.26 -45.22 2 4 1 38 209.317 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-2,6-dimethyl-1-[2-(2-methyl-5-nitro-imidazol-1-yl)ethyl]piperazine (2S,6R)-2,6-dimethyl-1-[2-(2-met…

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) 0.15 5.07 -48.11 2 7 1 83 268.341 4 ↓
Hi High (pH 8-9.5) 0.15 3.68 -6.9 1 7 0 79 267.333 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-2,6-dimethyl-1-[2-(2-methyl-5-nitro-imidazol-1-yl)ethyl]piperazine (2S,6S)-2,6-dimethyl-1-[2-(2-met…

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) 0.15 5.51 -48.02 2 7 1 83 268.341 4 ↓
Hi High (pH 8-9.5) 0.15 4.35 -7.09 1 7 0 79 267.333 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-2,6-dimethyl-1-[2-(2-methyl-5-nitro-imidazol-1-yl)ethyl]piperazine (2R,6R)-2,6-dimethyl-1-[2-(2-met…

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) 0.15 5.57 -45.6 2 7 1 83 268.341 4 ↓
Hi High (pH 8-9.5) 0.15 4.41 -6.98 1 7 0 79 267.333 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(2-propylimidazol-1-yl)ethyl]piperazine 1-[2-(2-propylimidazol-1-yl)ethy…

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) 0.48 4.79 -81.26 3 4 2 39 224.352 5 ↓
Hi High (pH 8-9.5) 0.48 4.42 -46.71 2 4 1 38 223.344 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(2-methylimidazol-1-yl)ethyl]piperazine 1-[2-(2-methylimidazol-1-yl)ethy…

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) -0.59 3.53 -81.33 3 4 2 39 196.298 3 ↓
Hi High (pH 8-9.5) -0.59 3.05 -46.45 2 4 1 38 195.29 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-amine 3-[4-[2-(2-methylimidazol-1-yl)e…

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) -0.92 4.05 -104.14 4 5 2 53 253.394 6 ↓
Hi High (pH 8-9.5) -0.92 2.26 -78.47 4 5 2 53 253.394 6 ↓
Mid Mid (pH 6-8) -0.92 4.53 -158.92 5 5 3 54 254.402 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-3-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-amine (2S)-2-methyl-3-[4-[2-(2-methyli…

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) -0.45 5.21 -104.24 4 5 2 53 267.421 6 ↓
Hi High (pH 8-9.5) -0.45 3.43 -79.81 4 5 2 53 267.421 6 ↓
Mid Mid (pH 6-8) -0.45 5.23 -160.34 5 5 3 54 268.429 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-3-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-amine (2R)-2-methyl-3-[4-[2-(2-methyli…

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) -0.45 5.06 -104.29 4 5 2 53 267.421 6 ↓
Hi High (pH 8-9.5) -0.45 3.26 -79.07 4 5 2 53 267.421 6 ↓
Mid Mid (pH 6-8) -0.45 2.79 -48.99 3 5 1 52 266.413 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]pentan-1-amine (3S)-3-[4-[2-(2-methylimidazol-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) -0.06 5.34 -108.37 4 5 2 53 281.448 7 ↓
Hi High (pH 8-9.5) -0.06 3.59 -79.45 4 5 2 53 281.448 7 ↓
Mid Mid (pH 6-8) -0.06 3.12 -48.22 3 5 1 52 280.44 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]pentan-1-amine (3R)-3-[4-[2-(2-methylimidazol-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) -0.06 5.36 -108.53 4 5 2 53 281.448 7 ↓
Hi High (pH 8-9.5) -0.06 3.58 -80.35 4 5 2 53 281.448 7 ↓
Mid Mid (pH 6-8) -0.06 3.11 -48.38 3 5 1 52 280.44 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propanoic 3-[4-[2-(2-methylimidazol-1-yl)e…

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) -0.48 7.07 -80.48 2 6 1 67 267.353 6 ↓
Hi High (pH 8-9.5) -0.48 4.32 -47.14 0 6 -1 64 265.337 6 ↓
Hi High (pH 8-9.5) -0.48 6.6 -51.66 1 6 0 66 266.345 6 ↓

Parameters Provided:

ring.id = 255367
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 = 255367 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=255367&filter.purchasability=annotated

Embed Link to Results