UCSF

ZINC36159447

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 32 Yes

Popular Name: (4-ethylphenyl)-[methyl-[2-(2-pyridyl)ethyl]amino]BLAHone (4-ethylphenyl)-[methyl-[2-(2-py…

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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) 4.07 14.2 -44.04 1 6 1 65 442.568 6 ↓
Mid Mid (pH 6-8) 4.07 13.77 -16.29 0 6 0 64 441.56 6 ↓
Lo Low (pH 4.5-6) 4.07 14.56 -93.74 2 6 2 66 443.576 6 ↓

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 52 0.32 Binding ≤ 10μM
GRM1-1-E Metabotropic Glutamate Receptor 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 52 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRM1_RAT P23385 Metabotropic Glutamate Receptor 1, Rat 51.9995997 0.32 Binding ≤ 1μM
GRM1_RAT P23385 Metabotropic Glutamate Receptor 1, Rat 51.9995997 0.32 Binding ≤ 10μM
GRM1_RAT P23385 Metabotropic Glutamate Receptor 1, Rat 52 0.32 Functional ≤ 10μM

Rings

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

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