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Popular Name: 6-chloro-N-[(6S)-1-ethyl-4-methyl-1,4-diazepan-6-yl]-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide 6-chloro-N-[(6S)-1-ethyl-4-methy…

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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 39 0.40 Binding ≤ 10μM
5HT3B-1-E Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 39 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 38.7 0.40 Binding ≤ 1μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 38.7 0.40 Binding ≤ 1μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 38.7 0.40 Binding ≤ 10μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 38.7 0.40 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) 1.84 7.99 -121.42 3 7 2 68 382.892 3 ↓
Hi High (pH 8-9.5) 1.84 6.07 -48.3 2 7 1 66 381.884 3 ↓
Hi High (pH 8-9.5) 1.84 5.58 -46.04 2 7 1 66 381.884 3 ↓

Parameters Provided:

ring.id = 52136
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 = 52136 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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