UCSF

ZINC13986077

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 1st, 2008 19 Yes

Popular Name: (2S)-2-(4-chloro-2-cyclohexyl-phenoxy)propanoic (2S)-2-(4-chloro-2-cyclohexyl-ph…

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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) 4.10 9.39 -46.64 0 3 -1 49 281.759 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 75 0.52 Binding ≤ 10μM
PD2R-2-E Prostanoid DP Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 4490 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 75 0.52 Binding ≤ 1μM
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 75 0.52 Binding ≤ 10μM
PD2R_HUMAN Q13258 Prostanoid DP Receptor, Human 4490 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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

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