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

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-1-phenyl-butan-1-one 4-[4-(4-chlorophenyl)-4-hydroxy-…

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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) 4.13 10.59 -46.93 2 3 1 42 358.889 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,5-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)-4-hydroxy-1-piperidyl]butan-1-one 1-(2,5-dimethylphenyl)-4-[4-(2,5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1700 0.29 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 590 0.31 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 280 0.33 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 55 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_PIG P50130 Dopamine D1 Receptor, Pig 590 0.31 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 46 0.37 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 280 0.33 Binding ≤ 1μM
DRD1_PIG P50130 Dopamine D1 Receptor, Pig 590 0.31 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 46 0.37 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 280 0.33 Binding ≤ 10μM
5HT2A_PIG P50129 Serotonin 2a (5-HT2a) Receptor, Pig 1700 0.29 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) 5.11 12.65 -44.24 2 3 1 42 380.552 6 ↓
Hi High (pH 8-9.5) 5.11 10.43 -9.13 1 3 0 41 379.544 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-(4-chlorophenyl)-1-piperidyl]-1-(2,5-dimethylphenyl)butan-1-one 4-[4-(4-chlorophenyl)-1-piperidy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 180 0.36 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 690 0.33 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 290 0.35 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 200 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_PIG P50130 Dopamine D1 Receptor, Pig 690 0.33 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 190 0.36 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 290 0.35 Binding ≤ 1μM
5HT2A_PIG P50129 Serotonin 2a (5-HT2a) Receptor, Pig 180 0.36 Binding ≤ 1μM
DRD1_PIG P50130 Dopamine D1 Receptor, Pig 690 0.33 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 190 0.36 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 290 0.35 Binding ≤ 10μM
5HT2A_PIG P50129 Serotonin 2a (5-HT2a) Receptor, Pig 180 0.36 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) 6.00 15.04 -46.95 1 2 1 22 370.944 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-(2,5-dimethylphenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)butan-1-one 4-[4-(2,5-dimethylphenyl)-4-hydr…

Find On: PubMed — Wikipedia — Google

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 110 0.36 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 19 0.40 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 27 0.39 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 7 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_PIG P50130 Dopamine D1 Receptor, Pig 19 0.40 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 3.4 0.44 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 27 0.39 Binding ≤ 1μM
5HT2A_PIG P50129 Serotonin 2a (5-HT2a) Receptor, Pig 110 0.36 Binding ≤ 1μM
DRD1_PIG P50130 Dopamine D1 Receptor, Pig 19 0.40 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 3.4 0.44 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 27 0.39 Binding ≤ 10μM
5HT2A_PIG P50129 Serotonin 2a (5-HT2a) Receptor, Pig 110 0.36 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) 4.44 11.41 -47.47 2 3 1 42 370.488 6 ↓
Hi High (pH 8-9.5) 4.44 9.18 -9.01 1 3 0 41 369.48 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-1-(2,5-dimethylphenyl)butan-1-one 4-[4-(4-chlorophenyl)-4-hydroxy-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 690 0.32 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3800 0.28 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 73 0.37 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 43 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 15 0.41 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 73 0.37 Binding ≤ 1μM
5HT2A_PIG P50129 Serotonin 2a (5-HT2a) Receptor, Pig 690 0.32 Binding ≤ 1μM
DRD1_PIG P50130 Dopamine D1 Receptor, Pig 3800 0.28 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 15 0.41 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 73 0.37 Binding ≤ 10μM
5HT2A_PIG P50129 Serotonin 2a (5-HT2a) Receptor, Pig 690 0.32 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) 4.96 12.02 -46.51 2 3 1 42 386.943 6 ↓
Hi High (pH 8-9.5) 4.96 9.8 -8.56 1 3 0 41 385.935 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,5-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)-1-piperidyl]butan-1-one 1-(2,5-dimethylphenyl)-4-[4-(2,5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 5700 0.27 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9000 0.26 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 420 0.33 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 400 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 260 0.34 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 420 0.33 Binding ≤ 1μM
DRD1_PIG P50130 Dopamine D1 Receptor, Pig 9000 0.26 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 260 0.34 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 420 0.33 Binding ≤ 10μM
5HT2A_PIG P50129 Serotonin 2a (5-HT2a) Receptor, Pig 5700 0.27 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) 5.68 15.75 -45.17 1 2 1 22 364.553 6 ↓

Parameters Provided:

ring.id = 222319
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 = 222319 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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