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Analogs

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Popular Name: 5-chloro-N-[(6S)-1-ethyl-4-methyl-1,4-diazepan-6-yl]-2,3-dihydrobenzofuran-7-carboxamide 5-chloro-N-[(6S)-1-ethyl-4-methy…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 30 0.46 Binding ≤ 10μM
5HT3B-1-E Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 30 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 29.9 0.46 Binding ≤ 1μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 29.9 0.46 Binding ≤ 1μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 29.9 0.46 Binding ≤ 10μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 29.9 0.46 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) 2.60 8.56 -113.72 3 5 2 47 339.867 3 ↓
Hi High (pH 8-9.5) 2.60 6.63 -44.12 2 5 1 46 338.859 3 ↓
Hi High (pH 8-9.5) 2.60 6.16 -41.47 2 5 1 46 338.859 3 ↓

Analogs

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Popular Name: 4-amino-5-chloro-N-[(6R)-1-ethyl-4-methyl-1,4-diazepan-6-yl]-2,3-dihydrobenzofuran-7-carboxamide 4-amino-5-chloro-N-[(6R)-1-ethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 4 0.49 Binding ≤ 10μM
5HT3B-1-E Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.49 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 637 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 637 0.36 Binding ≤ 1μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 3.7 0.49 Binding ≤ 1μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 3.7 0.49 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 637 0.36 Binding ≤ 10μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 3.7 0.49 Binding ≤ 10μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 3.7 0.49 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) 2.01 4.56 -42.73 4 6 1 72 353.874 3 ↓
Hi High (pH 8-9.5) 2.01 2.22 -12.63 3 6 0 71 352.866 3 ↓
Hi High (pH 8-9.5) 2.01 4.25 -42.9 4 6 1 72 353.874 3 ↓

Parameters Provided:

ring.id = 52132
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 = 52132 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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