UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3,4-Dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-carbonitrile 3,4-Dihydro-2H-pyrido[3,2-b][1,4…

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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) 0.50 2.01 -7.09 1 4 0 58 161.164 0 ↓

Analogs

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Popular Name: 4-methyl-7-(2-phenylethynyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine 4-methyl-7-(2-phenylethynyl)-2,3…

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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 30 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRM5_HUMAN P41594 Metabotropic Glutamate Receptor 5, Human 30.2 0.55 Binding ≤ 1μM
GRM5_HUMAN P41594 Metabotropic Glutamate Receptor 5, Human 30.2 0.55 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) 2.42 8.83 -7.92 0 3 0 25 250.301 0 ↓
Lo Low (pH 4.5-6) 2.42 9.16 -29.59 1 3 1 27 251.309 0 ↓

Parameters Provided:

ring.id = 20242
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 = 20242 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=20242&filter.purchasability=annotated

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