UCSF

ZINC04176781

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 14th, 2005 22 No

Popular Name: 1-Phenyl-3-(2-Chloro-6-Methyl-3-Quinolinyl)-2-Propen-1-One 1-Phenyl-3-(2-Chloro-6-Methyl-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) 5.01 1.43 -12.93 0 2 0 29 307.78 3 ↓

Vendor Notes

Note Type Comments Provided By
MP 139-141o C Indofine
SOLUBILITY Soluble in Chloroform Indofine

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 9180 0.32 Binding ≤ 10μM
GRM1-1-E Metabotropic Glutamate Receptor 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 1700 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRM1_RAT P23385 Metabotropic Glutamate Receptor 1, Rat 9180 0.32 Binding ≤ 10μM
GRM1_RAT P23385 Metabotropic Glutamate Receptor 1, Rat 1700 0.37 Functional ≤ 10μM

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