UCSF

ZINC66124471

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 33 Yes

Popular Name: 2-[2-[[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methyl-piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy] 2-[2-[[(3S)-4-[2-(4-fluorophenyl…

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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) 3.38 11.15 -49.72 0 6 -1 73 467.439 8 ↓
Mid Mid (pH 6-8) 3.38 13.39 -58.77 1 6 0 74 468.447 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 0.3 0.40 Binding ≤ 1μM
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 0.3 0.40 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Prostanoid ligand receptors

Rings

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

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