UCSF

ZINC13673923

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 25 Yes

Popular Name: 2-[1-(1,2-dimethylimidazol-4-yl)sulfonyl-5-fluoro-2-methyl-indol-3-yl]acetic 2-[1-(1,2-dimethylimidazol-4-yl)…

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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) 0.31 6.99 -61.53 0 7 -1 97 364.378 4 ↓
Mid Mid (pH 6-8) 0.31 7.44 -73.49 1 7 0 98 365.386 4 ↓

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 2979 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 2979 0.31 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.