UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: A 841720 A 841720

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRM1-1-E Metabotropic Glutamate Receptor 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 10 0.47 Binding ≤ 10μM
GRM1-1-E Metabotropic Glutamate Receptor 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 10 0.47 Functional ≤ 10μM
GRM5-1-E Metabotropic Glutamate Receptor 5 (cluster #1 Of 5), Eukaryotic Eukaryotes 342 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRM1_RAT P23385 Metabotropic Glutamate Receptor 1, Rat 10 0.47 Binding ≤ 1μM
GRM1_RAT P23385 Metabotropic Glutamate Receptor 1, Rat 10 0.47 Binding ≤ 10μM
GRM1_HUMAN Q13255 Metabotropic Glutamate Receptor 1, Human 10 0.47 Functional ≤ 10μM
GRM1_RAT P23385 Metabotropic Glutamate Receptor 1, Rat 1 0.53 Functional ≤ 10μM
GRM5_HUMAN P41594 Metabotropic Glutamate Receptor 5, Human 342 0.38 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) 2.67 6.77 -40.44 1 6 1 56 344.464 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: azepan-1-yl-N,N-dimethyl-oxo-BLAHamine azepan-1-yl-N,N-dimethyl-oxo-BLA…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRM1-1-E Metabotropic Glutamate Receptor 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 167 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRM1_HUMAN Q13255 Metabotropic Glutamate Receptor 1, Human 167 0.38 Functional ≤ 10μM
GRM1_RAT P23385 Metabotropic Glutamate Receptor 1, Rat 33 0.42 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) 2.63 9.1 -18.18 0 7 0 68 359.455 2 ↓

Parameters Provided:

ring.id = 223170
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 = 223170 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=223170&filter.purchasability=annotated

Embed Link to Results