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38147603
38147603

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Popular Name: 4-[(2S)-3-[[(1S)-1-[[[(1S)-1-[[(2S)-2-(aminomethyl)pyrrolidin-1-yl]methyl]-2-(4-hydroxyphenyl)ethyl] 4-[(2S)-3-[[(1S)-1-[[[(1S)-1-[[(…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 13 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 13 0.26 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 13 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) 3.20 5.18 -209.82 11 8 3 137 578.822 17 ↓
Hi High (pH 8-9.5) 3.20 4.06 -105.52 10 8 2 132 577.814 17 ↓
Hi High (pH 8-9.5) 3.20 3.19 -53.53 9 8 1 128 576.806 17 ↓

Parameters Provided:

ring.id = 87426
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 = 87426 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=87426&filter.purchasability=annotated

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