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Analogs

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Popular Name: 5-[(R)-benzenesulfonyl-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-fluoro-methyl]-N,N- 5-[(R)-benzenesulfonyl-[(2R)-7-c…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H2-1-E LXR-beta (cluster #1 Of 3), Eukaryotic Eukaryotes 76 0.31 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 890 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H3_HUMAN Q13133 LXR-alpha, Human 300 0.29 Binding ≤ 1μM
NR1H2_HUMAN P55055 LXR-beta, Human 150 0.30 Binding ≤ 1μM
NR1H3_HUMAN Q13133 LXR-alpha, Human 300 0.29 Binding ≤ 10μM
NR1H2_HUMAN P55055 LXR-beta, Human 150 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) 3.73 5.62 -13.92 1 7 0 92 474.945 5 ↓

Analogs

40848878
40848878

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Popular Name: 2-[(R)-benzenesulfonyl-[(2S)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-fluoro-methyl]-1,3, 2-[(R)-benzenesulfonyl-[(2S)-7-c…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H2-1-E LXR-beta (cluster #1 Of 3), Eukaryotic Eukaryotes 490 0.30 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 770 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H3_HUMAN Q13133 LXR-alpha, Human 770 0.30 Binding ≤ 1μM
NR1H2_HUMAN P55055 LXR-beta, Human 170 0.33 Binding ≤ 1μM
NR1H3_HUMAN Q13133 LXR-alpha, Human 2300 0.27 Binding ≤ 10μM
NR1H2_HUMAN P55055 LXR-beta, Human 170 0.33 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) 3.51 4.09 -14.59 1 6 0 89 431.876 4 ↓

Parameters Provided:

ring.id = 168805
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 = 168805 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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