UCSF

ZINC13676138

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 24 Yes

Popular Name: cycloheptyl-dimethylamino-BLAHone cycloheptyl-dimethylamino-BLAHone

Find On: PubMed — Wikipedia — Google

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) 3.66 8.46 -40.12 1 5 1 52 343.476 2 ↓

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 1 0.53 Binding ≤ 10μM
GRM1-1-E Metabotropic Glutamate Receptor 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 1 0.53 Functional ≤ 10μM
GRM5-1-E Metabotropic Glutamate Receptor 5 (cluster #1 Of 5), Eukaryotic Eukaryotes 147 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRM1_RAT P23385 Metabotropic Glutamate Receptor 1, Rat 1 0.53 Binding ≤ 1μM
GRM1_RAT P23385 Metabotropic Glutamate Receptor 1, Rat 1 0.53 Binding ≤ 10μM
GRM1_HUMAN Q13255 Metabotropic Glutamate Receptor 1, Human 1 0.53 Functional ≤ 10μM
GRM5_HUMAN P41594 Metabotropic Glutamate Receptor 5, Human 147 0.40 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% )

No pre-computed analogs available. Try a structural similarity search.