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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]-1H-imidazole-4-carboxylic 2-[(1R,4S,5S)-7-oxabicyclo[2.2.1…

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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) 0.31 3.62 -56.38 1 5 -1 78 207.209 2 ↓
Mid Mid (pH 6-8) 0.31 4.04 -34.01 2 5 0 79 208.217 2 ↓

Analogs

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Popular Name: 2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]-1H-imidazole-4-carboxylic 2-[(1R,4S,5R)-7-oxabicyclo[2.2.1…

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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) 0.31 3.63 -55.29 1 5 -1 78 207.209 2 ↓
Mid Mid (pH 6-8) 0.31 3.99 -35.63 2 5 0 79 208.217 2 ↓

Analogs

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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) 0.57 3.68 -9.85 1 5 0 64 222.244 3 ↓
Lo Low (pH 4.5-6) 0.57 4.09 -32.42 2 5 1 65 223.252 3 ↓

Analogs

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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) 0.57 3.68 -10.42 1 5 0 64 222.244 3 ↓
Lo Low (pH 4.5-6) 0.57 4.05 -35.36 2 5 1 65 223.252 3 ↓

Analogs

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Popular Name: [2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]-1H-imidazol-4-yl]methanamine [2-[(1R,4S,5S)-7-oxabicyclo[2.2.…

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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) -0.08 1.07 -41.35 4 4 1 66 194.258 2 ↓
Hi High (pH 8-9.5) -0.08 0.63 -6.79 3 4 0 64 193.25 2 ↓
Lo Low (pH 4.5-6) -0.08 1.52 -106.35 5 4 2 67 195.266 2 ↓

Analogs

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Popular Name: [2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]-1H-imidazol-4-yl]methanamine [2-[(1R,4S,5R)-7-oxabicyclo[2.2.…

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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) -0.08 1.08 -44.02 4 4 1 66 194.258 2 ↓
Hi High (pH 8-9.5) -0.08 0.62 -6.95 3 4 0 64 193.25 2 ↓
Lo Low (pH 4.5-6) -0.08 1.44 -111.96 5 4 2 67 195.266 2 ↓

Analogs

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Popular Name: N-methyl-1-[2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]-1H-imidazol-4-yl]methanamine N-methyl-1-[2-[(1R,4S,5S)-7-oxab…

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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 2.94 -36.48 3 4 1 55 208.285 3 ↓
Hi High (pH 8-9.5) 0.29 1.49 -6.29 2 4 0 50 207.277 3 ↓
Lo Low (pH 4.5-6) 0.29 3.39 -100.91 4 4 2 56 209.293 3 ↓

Analogs

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Popular Name: N-methyl-1-[2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]-1H-imidazol-4-yl]methanamine N-methyl-1-[2-[(1R,4S,5R)-7-oxab…

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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 2.96 -39.17 3 4 1 55 208.285 3 ↓
Hi High (pH 8-9.5) 0.29 1.5 -6.48 2 4 0 50 207.277 3 ↓
Lo Low (pH 4.5-6) 0.29 3.31 -106.41 4 4 2 56 209.293 3 ↓

Analogs

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Popular Name: N-[[2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]-1H-imidazol-4-yl]methyl]ethanamine N-[[2-[(1R,4S,5S)-7-oxabicyclo[2…

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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) 0.67 3.8 -35.62 3 4 1 55 222.312 4 ↓
Hi High (pH 8-9.5) 0.67 2.42 -6.13 2 4 0 50 221.304 4 ↓
Lo Low (pH 4.5-6) 0.67 4.25 -101.39 4 4 2 56 223.32 4 ↓

Analogs

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Popular Name: N-[[2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]-1H-imidazol-4-yl]methyl]ethanamine N-[[2-[(1R,4S,5R)-7-oxabicyclo[2…

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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) 0.67 3.82 -38.41 3 4 1 55 222.312 4 ↓
Hi High (pH 8-9.5) 0.67 2.44 -6.3 2 4 0 50 221.304 4 ↓
Lo Low (pH 4.5-6) 0.67 4.17 -107.02 4 4 2 56 223.32 4 ↓

Parameters Provided:

ring.id = 509359
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 = 509359 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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