UCSF
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Popular Name: 4-(2,2-diphenylethyl)-5-(4-piperidyl)isothiazol-3-ol 4-(2,2-diphenylethyl)-5-(4-piper…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-5-E GABA Receptor Alpha-1 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 388 0.35 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 388 0.35 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 388 0.35 Binding ≤ 10μM
GBRA1-4-E GABA Receptor Alpha-1 Subunit (cluster #4 Of 5), Eukaryotic Eukaryotes 720 0.33 Functional ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 720 0.33 Functional ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 720 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_RAT P62813 GABA Receptor Alpha-1 Subunit, Rat 388 0.35 Binding ≤ 1μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 388 0.35 Binding ≤ 1μM
GBRG2_RAT P18508 GABA Receptor Gamma-2 Subunit, Rat 388 0.35 Binding ≤ 1μM
GBRA1_RAT P62813 GABA Receptor Alpha-1 Subunit, Rat 388 0.35 Binding ≤ 10μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 388 0.35 Binding ≤ 10μM
GBRG2_RAT P18508 GABA Receptor Gamma-2 Subunit, Rat 388 0.35 Binding ≤ 10μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 720 0.33 Functional ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 720 0.33 Functional ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 720 0.33 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) 3.85 9.01 -65.04 3 3 1 49 365.522 5 ↓
Mid Mid (pH 6-8) 4.31 8.38 -77.47 2 3 0 53 364.514 5 ↓
Mid Mid (pH 6-8) 4.31 7.63 -51.58 3 3 1 50 365.522 5 ↓

Parameters Provided:

ring.id = 225349
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 = 225349 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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