UCSF
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Analogs

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Popular Name: 5-(2-phenylethynyl)isoindolin-1-one 5-(2-phenylethynyl)isoindolin-1-one

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRM5-3-E Metabotropic Glutamate Receptor 5 (cluster #3 Of 5), Eukaryotic Eukaryotes 51 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRM5_HUMAN P41594 Metabotropic Glutamate Receptor 5, Human 29.5 0.59 Binding ≤ 1μM
GRM5_HUMAN P41594 Metabotropic Glutamate Receptor 5, Human 29.5 0.59 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) 2.12 7.15 -10.7 1 2 0 29 233.27 0 ↓

Analogs

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Popular Name: 5-[2-(4-fluorophenyl)ethynyl]isoindolin-1-one 5-[2-(4-fluorophenyl)ethynyl]iso…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRM5-5-E Metabotropic Glutamate Receptor 5 (cluster #5 Of 5), Eukaryotic Eukaryotes 350 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRM5_HUMAN P41594 Metabotropic Glutamate Receptor 5, Human 350 0.48 Binding ≤ 1μM
GRM5_HUMAN P41594 Metabotropic Glutamate Receptor 5, Human 350 0.48 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) 2.29 7.22 -10.51 1 2 0 29 251.26 0 ↓

Parameters Provided:

ring.id = 468948
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 = 468948 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=468948&filter.purchasability=annotated

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