UCSF

ZINC43120334

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 7th, 2010 26 Yes

Popular Name: 2-(5-Fluoro-2-methyl-3-(quinolin-2-ylmethyl)-1H-indol-1-yl)acetic acid 2-(5-Fluoro-2-methyl-3-(quinolin…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 851723-84-7 , 851723-84-7, 950688-14-9 (sodium salt) , [851723-84-7]

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) 2.83 12.59 -49.82 0 4 -1 58 347.369 4 ↓
Hi High (pH 8-9.5) 2.58 4.36 -3.57 1 1 0 20 182.288 1 ↓
Lo Low (pH 4.5-6) 2.83 12.88 -56.08 1 4 0 59 348.377 4 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
Target GPR; GPR Selleck Chemicals

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 6 0.44 Binding ≤ 10μM
PD2R-1-E Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 7300 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 44 0.40 Binding ≤ 1μM
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 44 0.40 Binding ≤ 10μM
PD2R_HUMAN Q13258 Prostanoid DP Receptor, Human 7300 0.28 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.