UCSF
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Analogs

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Popular Name: N-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]butyl]benzothiophene-2-carboxamide N-[4-[4-(2,5-dimethylphenyl)pipe…

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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 1500 0.27 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2400 0.26 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.40 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 84 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 65 0.34 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 2.5 0.40 Binding ≤ 1μM
DRD1_PIG P50130 Dopamine D1 Receptor, Pig 2400 0.26 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 65 0.34 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 2.5 0.40 Binding ≤ 10μM
5HT2A_PIG P50129 Serotonin 2a (5-HT2a) Receptor, Pig 1500 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) 5.32 13.83 -46.35 2 4 1 37 422.618 7 ↓
Hi High (pH 8-9.5) 5.32 11.61 -9.25 1 4 0 36 421.61 7 ↓

Analogs

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Popular Name: N-[(3R)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzothiophene-2-carboxamide N-[(3R)-3-hydroxy-4-[4-(2-methox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6650 0.23 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.37 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 39 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 4.6 0.38 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 6650 0.23 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 4.6 0.38 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 39.1 0.33 Functional ≤ 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) 3.22 6.2 -12.98 2 6 0 65 439.581 8 ↓
Mid Mid (pH 6-8) 3.22 8.46 -45.21 3 6 1 66 440.589 8 ↓

Analogs

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Popular Name: N-[(3S)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzothiophene-2-carboxamide N-[(3S)-3-hydroxy-4-[4-(2-methox…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6650 0.23 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.37 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 39 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 4.6 0.38 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 6650 0.23 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 4.6 0.38 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 39.1 0.33 Functional ≤ 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) 3.22 6.13 -13.75 2 6 0 65 439.581 8 ↓
Mid Mid (pH 6-8) 3.22 8.4 -47.78 3 6 1 66 440.589 8 ↓

Parameters Provided:

ring.id = 369879
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 = 369879 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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