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Analogs

39373096
39373096

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Popular Name: 3-[4-[3-(4-acetyl-2-ethyl-5-hydroxy-phenoxy)propoxy]-3-propyl-phenoxy]benzoic 3-[4-[3-(4-acetyl-2-ethyl-5-hydr…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LT4R1-1-E Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 256 0.26 Binding ≤ 10μM
LT4R2-1-E Leukotriene B4 Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 256 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 160 0.26 Binding ≤ 1μM
LT4R2_HUMAN Q9NPC1 Leukotriene B4 Receptor 2, Human 160 0.26 Binding ≤ 1μM
LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 160 0.26 Binding ≤ 10μM
LT4R2_HUMAN Q9NPC1 Leukotriene B4 Receptor 2, Human 160 0.26 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) 7.48 13.68 -57.91 1 7 -1 105 491.56 13 ↓
Mid Mid (pH 6-8) 7.48 14.54 -115.17 0 7 -2 108 490.552 13 ↓

Parameters Provided:

ring.id = 149249
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 = 149249 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=149249&filter.purchasability=annotated

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