UCSF

ZINC13676104

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 25 Yes

Popular Name: dimethylamino-(4-ethylphenyl)BLAHone dimethylamino-(4-ethylphenyl)BLA…

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Download: MOL2 SDF SMILES Flexibase

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) 3.44 9.72 -40.51 1 5 1 52 351.455 3 ↓

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 5 0.46 Binding ≤ 10μM
GRM5-1-E Metabotropic Glutamate Receptor 5 (cluster #1 Of 5), Eukaryotic Eukaryotes 194 0.38 Binding ≤ 10μM
GRM1-1-E Metabotropic Glutamate Receptor 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 3 0.48 Functional ≤ 10μM
GRM5-1-E Metabotropic Glutamate Receptor 5 (cluster #1 Of 5), Eukaryotic Eukaryotes 442 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRM1_RAT P23385 Metabotropic Glutamate Receptor 1, Rat 2.99916252 0.48 Binding ≤ 1μM
GRM5_RAT P31424 Metabotropic Glutamate Receptor 5, Rat 194 0.38 Binding ≤ 1μM
GRM1_RAT P23385 Metabotropic Glutamate Receptor 1, Rat 2.99916252 0.48 Binding ≤ 10μM
GRM5_RAT P31424 Metabotropic Glutamate Receptor 5, Rat 194 0.38 Binding ≤ 10μM
GRM1_HUMAN Q13255 Metabotropic Glutamate Receptor 1, Human 3 0.48 Functional ≤ 10μM
GRM1_RAT P23385 Metabotropic Glutamate Receptor 1, Rat 5 0.46 Functional ≤ 10μM
GRM5_HUMAN P41594 Metabotropic Glutamate Receptor 5, Human 442 0.36 Functional ≤ 10μM
GRM5_RAT P31424 Metabotropic Glutamate Receptor 5, Rat 1330 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class C/3 (Metabotropic glutamate/pheromone receptors)
G alpha (q) signalling events

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )