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Analogs

34594445
34594445
34594446
34594446

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Popular Name: (2S,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[hydroxy(methyl)BLAHyl]oxy-tetrahydropyran-3,4,5-triol (2S,3S,4R,5R,6S)-2-(hydroxymethy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRM-4-E Mu-type Opioid Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 3 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.21 0.42 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.21 0.42 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) -0.10 -1.28 -55.5 6 9 1 133 450.508 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[hydroxy(methyl)BLAHyl]oxy-tetrahydropyran-2-carboxylic (2R,3S,4R,5R,6S)-3,4,5-trihydrox…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRM-4-E Mu-type Opioid Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 6 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.25 0.41 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.25 0.41 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) -0.22 2.17 -92.29 5 10 0 153 463.483 3 ↓

Parameters Provided:

ring.id = 86743
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 = 86743 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=86743&filter.purchasability=annotated

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