UCSF

ZINC66074233

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 36 Yes

Popular Name: 2-[3-[2-[[benzyloxycarbonyl(ethyl)amino]methyl]-4-methylsulfonyl-phenyl]-4-methoxy-phenyl]acetic 2-[3-[2-[[benzyloxycarbonyl(ethy…

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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) 3.56 13.12 -59.98 0 8 -1 113 510.588 11 ↓

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 7 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 5 0.32 Binding ≤ 1μM
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 5 0.32 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.