UCSF

ZINC38254140

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 13th, 2010 29 Yes

Popular Name: 2-[2-[[(3S)-4-(benzenesulfonyl)-3-methyl-piperazin-1-yl]methyl]-4-chloro-phenoxy]acetic 2-[2-[[(3S)-4-(benzenesulfonyl)-…

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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) 2.78 7.62 -47.82 0 7 -1 90 437.925 7 ↓
Lo Low (pH 4.5-6) 2.78 9.88 -51.02 1 7 0 91 438.933 7 ↓

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 1 0.43 Binding ≤ 10μM
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.40 Binding ≤ 10μM
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 2), Eukaryotic Eukaryotes 16 0.38 Functional ≤ 10μM
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 2), Eukaryotic Eukaryotes 31 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 4.5 0.40 Binding ≤ 1μM
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 4.5 0.40 Binding ≤ 10μM
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 31 0.36 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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