UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-allyl-3-(1,2,4-triazol-1-ylmethyl)piperidine (3S)-1-allyl-3-(1,2,4-triazol-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) 0.91 9.13 -41.75 1 4 1 35 207.301 4 ↓
Hi High (pH 8-9.5) 0.91 6.87 -7.31 0 4 0 34 206.293 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-allyl-3-(1,2,4-triazol-1-ylmethyl)piperidine (3R)-1-allyl-3-(1,2,4-triazol-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) 0.91 9.02 -41.72 1 4 1 35 207.301 4 ↓
Hi High (pH 8-9.5) 0.91 6.77 -8 0 4 0 34 206.293 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-(2-methylsulfonylethyl)piperidine (3R)-3-[(3,5-dimethyl-1,2,4-tria…

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) -0.16 5.05 -58.77 1 6 1 69 301.436 5 ↓
Mid Mid (pH 6-8) -0.16 2.81 -18.6 0 6 0 68 300.428 5 ↓
Lo Low (pH 4.5-6) -0.16 5.48 -101.98 2 6 2 71 302.444 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-(2-methylsulfonylethyl)piperidine (3S)-3-[(3,5-dimethyl-1,2,4-tria…

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) -0.16 5.69 -60.33 1 6 1 69 301.436 5 ↓
Mid Mid (pH 6-8) -0.16 3.46 -18.01 0 6 0 68 300.428 5 ↓
Lo Low (pH 4.5-6) -0.16 6.12 -104.58 2 6 2 71 302.444 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-(3-methylsulfonylpropyl)piperidine (3R)-3-[(3,5-dimethyl-1,2,4-tria…

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) 0.11 5.81 -60.65 1 6 1 69 315.463 6 ↓
Hi High (pH 8-9.5) 0.11 3.59 -21.13 0 6 0 68 314.455 6 ↓
Lo Low (pH 4.5-6) 0.11 6.24 -103.38 2 6 2 71 316.471 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-(3-methylsulfonylpropyl)piperidine (3S)-3-[(3,5-dimethyl-1,2,4-tria…

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) 0.11 6.46 -62.04 1 6 1 69 315.463 6 ↓
Hi High (pH 8-9.5) 0.11 4.24 -20.35 0 6 0 68 314.455 6 ↓
Lo Low (pH 4.5-6) 0.11 6.89 -105.74 2 6 2 71 316.471 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(2-methylsulfonylethyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine (3S)-1-(2-methylsulfonylethyl)-3…

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) -0.34 6.06 -56.95 1 6 1 69 273.382 5 ↓
Mid Mid (pH 6-8) -0.34 3.84 -17.03 0 6 0 68 272.374 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(2-methylsulfonylethyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine (3R)-1-(2-methylsulfonylethyl)-3…

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) -0.34 5.99 -56.74 1 6 1 69 273.382 5 ↓
Mid Mid (pH 6-8) -0.34 3.78 -17.48 0 6 0 68 272.374 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-piperidyl]methyl]pentanedinitrile (2R)-2-[[(3R)-3-[(3,5-dimethyl-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) 0.32 9.66 -70.93 1 6 1 83 301.418 6 ↓
Mid Mid (pH 6-8) 0.32 7.69 -23.24 0 6 0 82 300.41 6 ↓
Lo Low (pH 4.5-6) 0.32 10.09 -114.69 2 6 2 84 302.426 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-piperidyl]methyl]pentanedinitrile (2R)-2-[[(3S)-3-[(3,5-dimethyl-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) 0.32 10.31 -69.18 1 6 1 83 301.418 6 ↓
Mid Mid (pH 6-8) 0.32 8.28 -20.42 0 6 0 82 300.41 6 ↓
Lo Low (pH 4.5-6) 0.32 10.74 -111.22 2 6 2 84 302.426 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)-1-piperidyl]propane-1-sulfonamide N,N-dimethyl-3-[(3S)-3-(1,2,4-tr…

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 7.3 -58.3 1 7 1 73 316.451 7 ↓
Hi High (pH 8-9.5) -0.06 5.13 -17.18 0 7 0 71 315.443 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-3-[(3R)-3-(1,2,4-triazol-1-ylmethyl)-1-piperidyl]propane-1-sulfonamide N,N-dimethyl-3-[(3R)-3-(1,2,4-tr…

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 7.22 -58.25 1 7 1 73 316.451 7 ↓
Hi High (pH 8-9.5) -0.06 5.06 -17.71 0 7 0 71 315.443 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-cyanoethyl)-2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-piperidyl]-N-methyl-acetamide N-(2-cyanoethyl)-2-[(3R)-3-[(3,5…

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) -0.75 8.63 -60.51 1 7 1 79 319.433 6 ↓
Hi High (pH 8-9.5) -0.75 6.44 -21.45 0 7 0 78 318.425 6 ↓
Lo Low (pH 4.5-6) -0.75 9.06 -104.01 2 7 2 81 320.441 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-cyanoethyl)-2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-piperidyl]-N-methyl-acetamide N-(2-cyanoethyl)-2-[(3S)-3-[(3,5…

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) -0.75 9.28 -61.7 1 7 1 79 319.433 6 ↓
Hi High (pH 8-9.5) -0.75 7.09 -20.7 0 7 0 78 318.425 6 ↓
Lo Low (pH 4.5-6) -0.75 9.71 -105.57 2 7 2 81 320.441 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-isopropyl-3-(1,2,4-triazol-1-ylmethyl)piperidine (3S)-1-isopropyl-3-(1,2,4-triazo…

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) 0.94 9.05 -39.17 1 4 1 35 209.317 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-isopropyl-3-(1,2,4-triazol-1-ylmethyl)piperidine (3R)-1-isopropyl-3-(1,2,4-triazo…

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) 0.94 8.98 -39.41 1 4 1 35 209.317 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-bis(cyanomethyl)-3-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-piperidyl]propanamide N,N-bis(cyanomethyl)-3-[(3R)-3-[…

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) -0.37 9.23 -64.94 1 8 1 103 344.443 7 ↓
Hi High (pH 8-9.5) -0.37 7 -23.61 0 8 0 102 343.435 7 ↓
Lo Low (pH 4.5-6) -0.37 9.66 -107.54 2 8 2 104 345.451 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-bis(cyanomethyl)-3-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-piperidyl]propanamide N,N-bis(cyanomethyl)-3-[(3S)-3-[…

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) -0.37 9.88 -66.18 1 8 1 103 344.443 7 ↓
Hi High (pH 8-9.5) -0.37 7.65 -22.66 0 8 0 102 343.435 7 ↓
Lo Low (pH 4.5-6) -0.37 10.31 -110.41 2 8 2 104 345.451 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-piperidyl]-N,N-dimethyl-propane-1-sulfonamide 3-[(3R)-3-[(3,5-dimethyl-1,2,4-t…

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) 0.11 6.33 -59.73 1 7 1 73 344.505 7 ↓
Hi High (pH 8-9.5) 0.11 4.11 -18.57 0 7 0 71 343.497 7 ↓
Lo Low (pH 4.5-6) 0.11 6.76 -102.99 2 7 2 74 345.513 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-piperidyl]-N,N-dimethyl-propane-1-sulfonamide 3-[(3S)-3-[(3,5-dimethyl-1,2,4-t…

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) 0.11 6.97 -61.16 1 7 1 73 344.505 7 ↓
Hi High (pH 8-9.5) 0.11 4.76 -17.83 0 7 0 71 343.497 7 ↓
Lo Low (pH 4.5-6) 0.11 7.4 -105.43 2 7 2 74 345.513 7 ↓

Parameters Provided:

ring.id = 384854
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 = 384854 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=384854&filter.purchasability=annotated

Embed Link to Results