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

1019594
1019594

Draw Identity 99% 90% 80% 70%

Popular Name: PIPEROXAN PIPEROXAN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 95 0.58 Binding ≤ 10μM
ADA2B-3-E Alpha-2b Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 95 0.58 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 95 0.58 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 720 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 720 0.51 Binding ≤ 1μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 140 0.56 Binding ≤ 1μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 140 0.56 Binding ≤ 1μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 140 0.56 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 720 0.51 Binding ≤ 10μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 140 0.56 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 140 0.56 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 140 0.56 Binding ≤ 10μM

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) 2.40 7.75 -36.22 1 3 1 23 234.319 2 ↓

Analogs

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Popular Name: 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-piperidine-4-carboxylic 1-[[(3R)-2,3-dihydro-1,4-benzodi…

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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) 1.75 8.48 -63.65 1 5 0 63 291.347 3 ↓
Hi High (pH 8-9.5) 1.75 6.2 -52.88 0 5 -1 62 290.339 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-piperidine-4-carboxylic 1-[[(3S)-2,3-dihydro-1,4-benzodi…

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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) 1.75 8.51 -63.61 1 5 0 63 291.347 3 ↓
Hi High (pH 8-9.5) 1.75 6.27 -53.12 0 5 -1 62 290.339 3 ↓

Analogs

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Popular Name: (3S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-piperidine-3-carboxylic (3S)-1-[[(3R)-2,3-dihydro-1,4-be…

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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) 1.75 8.69 -55.49 1 5 0 63 291.347 3 ↓
Hi High (pH 8-9.5) 1.75 6.82 -51.79 0 5 -1 62 290.339 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-piperidine-3-carboxylic (3R)-1-[[(3R)-2,3-dihydro-1,4-be…

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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) 1.75 8.64 -50.49 1 5 0 63 291.347 3 ↓
Hi High (pH 8-9.5) 1.75 6.73 -48.93 0 5 -1 62 290.339 3 ↓

Analogs

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Popular Name: 2-[(2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-piperidyl]-N-methyl-ethanamine 2-[(2S)-1-[[(3R)-2,3-dihydro-1,4…

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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) 2.44 6.59 -44.97 2 4 1 38 291.415 5 ↓
Mid Mid (pH 6-8) 2.44 8.15 -109.32 3 4 2 40 292.423 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-piperidyl]-N-methyl-ethanamine 2-[(2R)-1-[[(3R)-2,3-dihydro-1,4…

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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) 2.44 5.8 -43.63 2 4 1 38 291.415 5 ↓
Mid Mid (pH 6-8) 2.44 7.98 -107.08 3 4 2 40 292.423 5 ↓

Parameters Provided:

ring.id = 415
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 = 415 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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