UCSF
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Analogs

36176994
36176994
36176998
36176998

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Popular Name: [(1S,3S,4R,5R)-8-methyl-3-(p-tolyl)-8-azabicyclo[3.2.1]octan-4-yl]-(p-tolyl)methanone [(1S,3S,4R,5R)-8-methyl-3-(p-tol…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 17 0.44 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 82 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 17 0.44 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 17 0.44 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 82 0.40 Functional ≤ 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) 5.33 13.26 -46.06 1 2 1 22 334.483 3 ↓
Hi High (pH 8-9.5) 5.33 10.9 -5.92 0 2 0 20 333.475 3 ↓

Parameters Provided:

ring.id = 578192
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 = 578192 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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