UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13719901
13719901
15953162
15953162

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Popular Name: 3,3'-Difluorobenzaldazine 3,3'-Difluorobenzaldazine

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Vendors

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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 2 0.68 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) 3.49 8.78 -7.74 0 2 0 25 244.244 3 ↓

Analogs

4522653
4522653

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Popular Name: Sib 1893 Sib 1893

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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 1100 0.56 Binding ≤ 10μM
GRM5-3-E Metabotropic Glutamate Receptor 5 (cluster #3 Of 5), Eukaryotic Eukaryotes 3000 0.52 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) 3.20 8.43 -5.98 0 1 0 13 195.265 2 ↓
Lo Low (pH 4.5-6) 3.20 8.74 -28.48 1 1 1 14 196.273 2 ↓

Analogs

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Popular Name: 4-(Pyrimidin-5-ylethynyl)benzaldehyde 4-(Pyrimidin-5-ylethynyl)benzald…

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And 2 More

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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 7900 0.45 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) 1.05 7.46 -9.43 0 3 0 43 208.22 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(Phenylethynyl)pyrimidine 5-(Phenylethynyl)pyrimidine

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Vendors

And 2 More

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 486 0.63 Binding ≤ 10μM
GRM5-3-E Metabotropic Glutamate Receptor 5 (cluster #3 Of 5), Eukaryotic Eukaryotes 486 0.63 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) 1.26 7.73 -5.24 0 2 0 26 180.21 0 ↓

Parameters Provided:

target.name = GRM5-5-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'GRM5-5-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=GRM5-5-E&target.type=B10&filter.purchasability=purchasable

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