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Analogs

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Popular Name: N-[2-(2-fluoroethoxy)ethoxy]-3-(2-thiazol-4-ylethynyl)cyclohex-2-en-1-imine N-[2-(2-fluoroethoxy)ethoxy]-3-(…

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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 36 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRM5_RAT P31424 Metabotropic Glutamate Receptor 5, Rat 36 0.50 Binding ≤ 1μM
GRM5_RAT P31424 Metabotropic Glutamate Receptor 5, Rat 36 0.50 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) 2.75 7.41 -13.81 0 4 0 44 308.378 6 ↓

Analogs

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Popular Name: 3-[2-[2-(fluoranylmethyl)thiazol-4-yl]ethynyl]-N-methoxy-cyclohex-2-en-1-imine 3-[2-[2-(fluoranylmethyl)thiazol…

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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 6 0.64 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRM5_RAT P31424 Metabotropic Glutamate Receptor 5, Rat 5.5 0.64 Binding ≤ 1μM
GRM5_RAT P31424 Metabotropic Glutamate Receptor 5, Rat 5.5 0.64 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) 2.57 6.93 -10.29 0 3 0 34 264.325 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2-fluoroethoxy)ethoxy]-3-[2-(2-methylthiazol-4-yl)ethynyl]cyclohex-2-en-1-imine N-[2-(2-fluoroethoxy)ethoxy]-3-[…

Find On: PubMed — Wikipedia — Google

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 22 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRM5_RAT P31424 Metabotropic Glutamate Receptor 5, Rat 21.9 0.49 Binding ≤ 1μM
GRM5_RAT P31424 Metabotropic Glutamate Receptor 5, Rat 21.9 0.49 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) 2.47 8.13 -13.98 0 4 0 44 322.405 6 ↓

Parameters Provided:

ring.id = 191558
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 = 191558 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=191558&filter.purchasability=annotated

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