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Analogs

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Popular Name: (4R,5R)-3,3-dibutyl-7-dimethylamino-1,1-dioxo-5-[3-(pyridin-1-ium-1-ylmethyl)phenyl]-4,5-dihydro-2H- (4R,5R)-3,3-dibutyl-7-dimethylam…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 7.5 0.30 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 7.5 0.30 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) 1.17 15.14 -54.12 1 5 1 61 535.774 10 ↓

Parameters Provided:

ring.id = 221896
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 = 221896 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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