UCSF
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Analogs

34477948
34477948
34477949
34477949
34477950
34477950

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Popular Name: 2-isoindolin-2-ylethylBLAH 2-isoindolin-2-ylethylBLAH

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 85 0.38 Binding ≤ 10μM
DRD2-20-E Dopamine D2 Receptor (cluster #20 Of 24), Eukaryotic Eukaryotes 2000 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 141 0.37 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 2000 0.31 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 141 0.37 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) 3.76 9.84 -42.37 2 3 1 23 344.482 3 ↓
Hi High (pH 8-9.5) 3.76 7.42 -6.14 1 3 0 22 343.474 3 ↓
Mid Mid (pH 6-8) 3.76 12.22 -123.81 3 3 2 25 345.49 3 ↓

Parameters Provided:

ring.id = 126821
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 = 126821 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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