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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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) -1.63 4.31 -24.48 2 9 0 107 282.304 5 ↓
Lo Low (pH 4.5-6) -1.63 6.44 -63.85 3 9 1 108 283.312 5 ↓

Analogs

40321892
40321892

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Popular Name: 2-[4-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]-N,N-dimethyl-acetamide 2-[4-[2-(3-amino-1,2,4-triazol-1…

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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) -2.58 3.8 -26.88 2 9 0 101 295.347 4 ↓
Mid Mid (pH 6-8) -2.58 5.95 -64.24 3 9 1 102 296.355 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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) -1.64 4.57 -21.84 2 9 0 107 268.277 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]piperazine-1-sulfonamide 4-[2-(3-amino-1,2,4-triazol-1-yl…

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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) -2.73 -0.31 -26.71 4 10 0 140 289.321 3 ↓
Hi High (pH 8-9.5) -2.73 0.17 -51.83 3 10 -1 138 288.313 3 ↓

Analogs

37996094
37996094

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Popular Name: 1-piperazin-1-yl-2-(1,2,4-triazol-1-yl)ethanone 1-piperazin-1-yl-2-(1,2,4-triazo…

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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) -1.89 2.51 -17.6 1 6 0 63 195.226 2 ↓
Mid Mid (pH 6-8) -1.89 3.88 -62.18 2 6 1 68 196.234 2 ↓

Analogs

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Popular Name: 1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone 1-[(2S,6R)-2,6-dimethylpiperazin…

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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) -1.23 4.6 -59.72 2 6 1 68 224.288 2 ↓
Mid Mid (pH 6-8) -1.23 3.27 -15.53 1 6 0 63 223.28 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone 1-[(2S,6S)-2,6-dimethylpiperazin…

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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) -1.23 5.16 -58.42 2 6 1 68 224.288 2 ↓
Mid Mid (pH 6-8) -1.23 3.86 -15.54 1 6 0 63 223.28 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,6R)-2,6-dimethylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone 1-[(2R,6R)-2,6-dimethylpiperazin…

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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) -1.23 5.22 -59.82 2 6 1 68 224.288 2 ↓
Mid Mid (pH 6-8) -1.23 3.85 -15.37 1 6 0 63 223.28 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (2R)-1-[(2S,6R)-2,6-dimethylpipe…

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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) -0.87 4.73 -58.8 2 6 1 68 238.315 2 ↓
Mid Mid (pH 6-8) -0.87 3.41 -13.2 1 6 0 63 237.307 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (2R)-1-[(2S,6S)-2,6-dimethylpipe…

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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) -0.87 5.24 -58.6 2 6 1 68 238.315 2 ↓
Mid Mid (pH 6-8) -0.87 3.91 -12.03 1 6 0 63 237.307 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(2R,6R)-2,6-dimethylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (2R)-1-[(2R,6R)-2,6-dimethylpipe…

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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) -0.87 5.23 -54.06 2 6 1 68 238.315 2 ↓
Mid Mid (pH 6-8) -0.87 3.86 -11.84 1 6 0 63 237.307 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-amino-1,2,4-triazol-1-yl)-1-[4-[(1R)-1-methylpropyl]piperazin-1-yl]ethanone 2-(3-amino-1,2,4-triazol-1-yl)-1…

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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) -0.29 7.41 -54.06 3 7 1 81 267.357 4 ↓
Mid Mid (pH 6-8) -0.29 5.55 -17.82 2 7 0 80 266.349 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-amino-1,2,4-triazol-1-yl)-1-[4-[(1S)-1-methylpropyl]piperazin-1-yl]ethanone 2-(3-amino-1,2,4-triazol-1-yl)-1…

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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) -0.29 7.41 -54.77 3 7 1 81 267.357 4 ↓
Mid Mid (pH 6-8) -0.29 5.57 -17.95 2 7 0 80 266.349 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-piperazin-1-yl-propan-1-one (2S)-2-(3,5-dimethyl-1,2,4-triaz…

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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) -1.35 2.75 -17.61 1 6 0 63 237.307 2 ↓
Mid Mid (pH 6-8) -1.35 4.05 -63.05 2 6 1 68 238.315 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-piperazin-1-yl-propan-1-one (2R)-2-(3,5-dimethyl-1,2,4-triaz…

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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) -1.35 2.78 -17.73 1 6 0 63 237.307 2 ↓
Mid Mid (pH 6-8) -1.35 3.77 -59.27 2 6 1 68 238.315 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-N-ethyl-piperazine-1-carboxamide 4-[2-(3-amino-1,2,4-triazol-1-yl…

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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 4.46 -22.63 3 9 0 109 281.32 3 ↓

Parameters Provided:

ring.id = 14189
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 = 14189 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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