UCSF
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Analogs

13734641
13734641

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Popular Name: cyclopropylmethylspiro[1,3-benzodioxole-2,2'-BLAH]diol cyclopropylmethylspiro[1,3-benzo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 15 0.34 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 25 0.33 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 15 0.34 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 121 0.30 Binding ≤ 1μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 25 0.33 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 5.2 0.36 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 15 0.34 Binding ≤ 10μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 121 0.30 Binding ≤ 10μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 25 0.33 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 5.2 0.36 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) 3.78 7.27 -54.75 3 6 1 73 434.512 2 ↓
Hi High (pH 8-9.5) 3.78 5.47 -15.89 2 6 0 71 433.504 2 ↓

Parameters Provided:

ring.id = 163287
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 = 163287 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=163287&filter.purchasability=annotated

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