UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-(4-pyridyl)thiazolo[2,3-c][1,2,4]triazol-6-amine 3-(4-pyridyl)thiazolo[2,3-c][1,2…

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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) 0.94 3.79 -15 2 5 0 69 217.257 1 ↓

Analogs

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Popular Name: [(1R)-1-(5-methylthiazolo[2,3-c][1,2,4]triazol-6-yl)ethyl] [(1R)-1-(5-methylthiazolo[2,3-c]…

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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 32 0.48 Functional ≤ 10μM
GRM5-3-E Metabotropic Glutamate Receptor 5 (cluster #3 Of 5), Eukaryotic Eukaryotes 63 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRM5_MOUSE Q3UVX5 Metabotropic Glutamate Receptor 5, Mouse 31.6227766 0.48 Functional ≤ 10μM
GRM5_HUMAN P41594 Metabotropic Glutamate Receptor 5, Human 63.0957344 0.46 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) 2.77 8.53 -14.57 1 6 0 69 320.349 4 ↓

Analogs

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Popular Name: [(1S)-1-(5-methylthiazolo[2,3-c][1,2,4]triazol-6-yl)ethyl] [(1S)-1-(5-methylthiazolo[2,3-c]…

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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 63 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRM5_HUMAN P41594 Metabotropic Glutamate Receptor 5, Human 63.0957344 0.46 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) 2.77 8.55 -12.58 1 6 0 69 320.349 4 ↓

Analogs

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Popular Name: [5-(4-fluorophenyl)thiazolo[2,3-c][1,2,4]triazol-3-yl]methanamine [5-(4-fluorophenyl)thiazolo[2,3-…

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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) 1.63 5.46 -47.9 3 4 1 58 249.294 2 ↓
Hi High (pH 8-9.5) 1.63 5.07 -10.23 2 4 0 56 248.286 2 ↓

Parameters Provided:

ring.id = 23294
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 = 23294 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=23294&filter.purchasability=annotated

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