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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-methyl-1-(1-propylimidazol-2-yl)-1-pyrimidin-4-yl-methanamine (1R)-N-methyl-1-(1-propylimidazo…

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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) 0.63 5.07 -28.13 2 5 1 57 232.311 5 ↓
Mid Mid (pH 6-8) 0.63 4.5 -9 1 5 0 56 231.303 5 ↓
Lo Low (pH 4.5-6) 0.63 6.46 -108.09 3 5 2 61 233.319 5 ↓

Analogs

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Popular Name: (1S)-N-methyl-1-(1-propylimidazol-2-yl)-1-pyrimidin-4-yl-methanamine (1S)-N-methyl-1-(1-propylimidazo…

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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) 0.63 4.82 -30.46 2 5 1 57 232.311 5 ↓
Mid Mid (pH 6-8) 0.63 4.34 -11.63 1 5 0 56 231.303 5 ↓
Lo Low (pH 4.5-6) 0.63 5.83 -105.64 3 5 2 61 233.319 5 ↓

Analogs

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Popular Name: N-[(R)-(1-propylimidazol-2-yl)-pyrimidin-4-yl-methyl]ethanamine N-[(R)-(1-propylimidazol-2-yl)-p…

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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) 1.00 6.04 -27.55 2 5 1 57 246.338 6 ↓
Mid Mid (pH 6-8) 1.00 5.4 -8.63 1 5 0 56 245.33 6 ↓
Lo Low (pH 4.5-6) 1.00 7.3 -105.91 3 5 2 61 247.346 6 ↓

Analogs

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Popular Name: N-[(S)-(1-propylimidazol-2-yl)-pyrimidin-4-yl-methyl]ethanamine N-[(S)-(1-propylimidazol-2-yl)-p…

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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) 1.00 5.6 -30.88 2 5 1 57 246.338 6 ↓
Mid Mid (pH 6-8) 1.00 5.28 -11.48 1 5 0 56 245.33 6 ↓
Lo Low (pH 4.5-6) 1.00 6.67 -104.57 3 5 2 61 247.346 6 ↓

Analogs

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Popular Name: N-[(S)-(1-ethylimidazol-2-yl)-pyrimidin-4-yl-methyl]ethanamine N-[(S)-(1-ethylimidazol-2-yl)-py…

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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) 0.50 5 -28.61 2 5 1 57 232.311 5 ↓
Hi High (pH 8-9.5) 0.50 4.54 -12.57 1 5 0 56 231.303 5 ↓
Lo Low (pH 4.5-6) 0.50 6.6 -99.75 3 5 2 61 233.319 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-(1-ethylimidazol-2-yl)-pyrimidin-4-yl-methyl]ethanamine N-[(R)-(1-ethylimidazol-2-yl)-py…

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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) 0.50 5.17 -29.98 2 5 1 57 232.311 5 ↓
Hi High (pH 8-9.5) 0.50 5.37 -7.53 1 5 0 56 231.303 5 ↓
Lo Low (pH 4.5-6) 0.50 6.39 -100.51 3 5 2 61 233.319 5 ↓

Analogs

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Popular Name: N-[(S)-(1-propylimidazol-2-yl)-pyrimidin-4-yl-methyl]propan-1-amine N-[(S)-(1-propylimidazol-2-yl)-p…

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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) 1.51 6.38 -28.35 2 5 1 57 260.365 7 ↓
Mid Mid (pH 6-8) 1.51 6.18 -10.66 1 5 0 56 259.357 7 ↓
Lo Low (pH 4.5-6) 1.51 7.47 -37.95 2 5 1 60 260.365 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-(1-propylimidazol-2-yl)-pyrimidin-4-yl-methyl]propan-1-amine N-[(R)-(1-propylimidazol-2-yl)-p…

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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) 1.51 7.01 -28.76 2 5 1 57 260.365 7 ↓
Mid Mid (pH 6-8) 1.51 6.31 -7.72 1 5 0 56 259.357 7 ↓
Lo Low (pH 4.5-6) 1.51 7.71 -37.44 2 5 1 60 260.365 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(S)-(1-ethylimidazol-2-yl)-pyrimidin-4-yl-methyl]propan-1-amine N-[(S)-(1-ethylimidazol-2-yl)-py…

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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) 1.00 5.62 -28.42 2 5 1 57 246.338 6 ↓
Hi High (pH 8-9.5) 1.00 5.42 -11.16 1 5 0 56 245.33 6 ↓
Lo Low (pH 4.5-6) 1.00 6.81 -38.58 2 5 1 60 246.338 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-(1-ethylimidazol-2-yl)-pyrimidin-4-yl-methyl]propan-1-amine N-[(R)-(1-ethylimidazol-2-yl)-py…

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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) 1.00 6.26 -28.75 2 5 1 57 246.338 6 ↓
Hi High (pH 8-9.5) 1.00 5.56 -8.13 1 5 0 56 245.33 6 ↓
Lo Low (pH 4.5-6) 1.00 6.96 -37.63 2 5 1 60 246.338 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(S)-(1-methylimidazol-2-yl)-pyrimidin-4-yl-methyl]propan-1-amine N-[(S)-(1-methylimidazol-2-yl)-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) 0.63 5.14 -29.25 2 5 1 57 232.311 5 ↓
Mid Mid (pH 6-8) 0.63 4.4 -12.93 1 5 0 56 231.303 5 ↓
Lo Low (pH 4.5-6) 0.63 5.73 -38.96 2 5 1 60 232.311 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-(1-methylimidazol-2-yl)-pyrimidin-4-yl-methyl]propan-1-amine N-[(R)-(1-methylimidazol-2-yl)-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) 0.63 5.75 -30.24 2 5 1 57 232.311 5 ↓
Mid Mid (pH 6-8) 0.63 5.18 -7.82 1 5 0 56 231.303 5 ↓
Lo Low (pH 4.5-6) 0.63 5.68 -38.71 2 5 1 60 232.311 5 ↓

Parameters Provided:

ring.id = 521645
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 = 521645 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=521645&filter.purchasability=annotated

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