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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4,5-dimethyl-oxazole 2-[[4-(2,2-difluoroethyl)piperaz…

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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) 1.17 0.81 -9.33 0 4 0 33 259.3 4 ↓
Mid Mid (pH 6-8) 1.17 3.07 -37.04 1 4 1 34 260.308 4 ↓

Analogs

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Popular Name: 2-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]-4,5-dimethyl-oxazole 2-[[(2S,6R)-2,6-dimethylpiperazi…

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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 0.87 -38.88 2 4 1 46 224.328 2 ↓
Hi High (pH 8-9.5) 0.67 -0.48 -6.22 1 4 0 41 223.32 2 ↓

Analogs

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Popular Name: 2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-4,5-dimethyl-oxazole 2-[[(2S,6S)-2,6-dimethylpiperazi…

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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 0.8 -42.65 2 4 1 46 224.328 2 ↓
Hi High (pH 8-9.5) 0.67 -0.37 -6.3 1 4 0 41 223.32 2 ↓

Analogs

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Popular Name: 2-[[(2R,6R)-2,6-dimethylpiperazin-1-yl]methyl]-4,5-dimethyl-oxazole 2-[[(2R,6R)-2,6-dimethylpiperazi…

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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 0.96 -41.59 2 4 1 46 224.328 2 ↓
Hi High (pH 8-9.5) 0.67 -0.2 -5.95 1 4 0 41 223.32 2 ↓

Analogs

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Popular Name: 5-tert-butyl-2-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]oxazole 5-tert-butyl-2-[[(2S,6R)-2,6-dim…

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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) 2.17 2.05 -38.43 2 4 1 46 252.382 3 ↓
Hi High (pH 8-9.5) 2.17 0.73 -5 1 4 0 41 251.374 3 ↓

Analogs

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Popular Name: 5-tert-butyl-2-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]oxazole 5-tert-butyl-2-[[(2S,6S)-2,6-dim…

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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) 2.17 2.11 -41.59 2 4 1 46 252.382 3 ↓
Hi High (pH 8-9.5) 2.17 0.76 -5.09 1 4 0 41 251.374 3 ↓

Analogs

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Popular Name: 5-tert-butyl-2-[[(2R,6R)-2,6-dimethylpiperazin-1-yl]methyl]oxazole 5-tert-butyl-2-[[(2R,6R)-2,6-dim…

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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) 2.17 2.34 -40.33 2 4 1 46 252.382 3 ↓
Hi High (pH 8-9.5) 2.17 1.18 -4.69 1 4 0 41 251.374 3 ↓

Analogs

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Popular Name: 2-[(4-isopropylpiperazin-1-yl)methyl]-4,5-dimethyl-oxazole 2-[(4-isopropylpiperazin-1-yl)me…

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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) 1.28 3.42 -34.1 1 4 1 34 238.355 3 ↓
Hi High (pH 8-9.5) 1.28 1.23 -6.21 0 4 0 33 237.347 3 ↓

Analogs

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Popular Name: N-butyl-4-[(4,5-dimethyloxazol-2-yl)methyl]-N-methyl-piperazine-1-sulfonamide N-butyl-4-[(4,5-dimethyloxazol-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) 1.42 1.67 -11.71 0 7 0 70 344.481 7 ↓
Lo Low (pH 4.5-6) 1.42 3.9 -46.1 1 7 1 71 345.489 7 ↓

Analogs

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Popular Name: (2R)-1-[4-[(5-tert-butyloxazol-2-yl)methyl]piperazin-1-yl]-3,3-dimethyl-butan-2-ol (2R)-1-[4-[(5-tert-butyloxazol-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) 3.16 3.74 -35.93 2 5 1 54 324.489 6 ↓
Mid Mid (pH 6-8) 3.16 1.53 -6.4 1 5 0 53 323.481 6 ↓
Mid Mid (pH 6-8) 3.16 3.78 -37.85 2 5 1 54 324.489 6 ↓

Analogs

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Popular Name: (2S)-1-[4-[(5-tert-butyloxazol-2-yl)methyl]piperazin-1-yl]-3,3-dimethyl-butan-2-ol (2S)-1-[4-[(5-tert-butyloxazol-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) 3.16 3.63 -35.13 2 5 1 54 324.489 6 ↓
Mid Mid (pH 6-8) 3.16 1.43 -5.75 1 5 0 53 323.481 6 ↓
Mid Mid (pH 6-8) 3.16 3.75 -36.96 2 5 1 54 324.489 6 ↓

Analogs

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Popular Name: 5-tert-butyl-2-[[(3S)-4-(2-ethoxyethyl)-3-methyl-piperazin-1-yl]methyl]oxazole 5-tert-butyl-2-[[(3S)-4-(2-ethox…

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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) 2.80 4.66 -33.14 1 5 1 43 310.462 7 ↓
Mid Mid (pH 6-8) 2.80 2.45 -6.04 0 5 0 42 309.454 7 ↓
Mid Mid (pH 6-8) 2.80 4.6 -34.4 1 5 1 43 310.462 7 ↓

Analogs

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Popular Name: 5-tert-butyl-2-[[(3R)-3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]methyl]oxazole 5-tert-butyl-2-[[(3R)-3-ethyl-4-…

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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) 2.96 4.85 -32.88 1 5 1 43 310.462 7 ↓
Mid Mid (pH 6-8) 2.96 2.7 -6.29 0 5 0 42 309.454 7 ↓
Mid Mid (pH 6-8) 2.96 4.9 -33.42 1 5 1 43 310.462 7 ↓

Analogs

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Popular Name: 5-tert-butyl-2-[[(3S)-3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]methyl]oxazole 5-tert-butyl-2-[[(3S)-3-ethyl-4-…

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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) 2.96 4.32 -33.24 1 5 1 43 310.462 7 ↓
Mid Mid (pH 6-8) 2.96 2.09 -6.03 0 5 0 42 309.454 7 ↓
Mid Mid (pH 6-8) 2.96 4.27 -34.48 1 5 1 43 310.462 7 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 2.56 3.49 -9.36 0 6 0 59 295.383 5 ↓
Mid Mid (pH 6-8) 2.56 5.65 -44.26 1 6 1 60 296.391 5 ↓

Parameters Provided:

ring.id = 30465
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 = 30465 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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