UCSF
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Analogs

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Popular Name: 2-[2-(3-fluorophenyl)ethynyl]-7,8-dihydro-6H-1,6-naphthyridin-5-one 2-[2-(3-fluorophenyl)ethynyl]-7,…

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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 290 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRM5_HUMAN P41594 Metabotropic Glutamate Receptor 5, Human 290 0.46 Binding ≤ 1μM
GRM5_HUMAN P41594 Metabotropic Glutamate Receptor 5, Human 290 0.46 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) 1.98 6.25 -11.24 1 3 0 42 266.275 0 ↓

Analogs

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Popular Name: 2-[2-(3-fluorophenyl)ethynyl]-6-isobutyl-7,8-dihydro-1,6-naphthyridin-5-one 2-[2-(3-fluorophenyl)ethynyl]-6-…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRM5-2-E Metabotropic Glutamate Receptor 5 (cluster #2 Of 5), Eukaryotic Eukaryotes 54 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRM5_HUMAN P41594 Metabotropic Glutamate Receptor 5, Human 54 0.42 Binding ≤ 1μM
GRM5_HUMAN P41594 Metabotropic Glutamate Receptor 5, Human 54 0.42 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) 2.87 10.59 -10.85 0 3 0 33 322.383 2 ↓

Parameters Provided:

ring.id = 469338
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 = 469338 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=469338&filter.purchasability=annotated

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