UCSF

ZINC58519507

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2011 33 No

Popular Name: [(E)-[(2R)-1,2-dicyclohexyl-3-(3-pyridyl)propylidene]amino] [(E)-[(2R)-1,2-dicyclohexyl-3-(3…

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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) 7.72 13.83 -12.23 1 5 0 64 468.041 8 ↓
Lo Low (pH 4.5-6) 7.72 14.28 -39.71 2 5 1 65 469.049 8 ↓

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 3 0.36 Binding ≤ 10μM
GRM5-2-E Metabotropic Glutamate Receptor 5 (cluster #2 Of 5), Eukaryotic Eukaryotes 15 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRM5_RAT P31424 Metabotropic Glutamate Receptor 5, Rat 3.35 0.36 Binding ≤ 1μM
GRM5_RAT P31424 Metabotropic Glutamate Receptor 5, Rat 3.35 0.36 Binding ≤ 10μM
GRM5_RAT P31424 Metabotropic Glutamate Receptor 5, Rat 15 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% )

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