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Target
Prostaglandin E synthase
Ligand
BDBM50207327
Substrate
n/a
Meas. Tech.
ChEMBL_1630872 (CHEMBL3873578)
IC50
65±n/a nM
Citation
 Muthukaman, N; Deshmukh, S; Sarode, N; Tondlekar, S; Tambe, M; Pisal, D; Shaikh, M; Kattige, VG; Honnegowda, S; Karande, V; Kulkarni, A; Jadhav, SB; Mahat, MYA; Gudi, GS; Khairatkar-Joshi, N; Gharat, LA Discovery of 2-((2-chloro-6-fluorophenyl)amino)-N-(3-fluoro-5-(trifluoromethyl)phenyl)-1-methyl-7,8-dihydro-1H-[1,4]dioxino[2',3':3,4]benzo[1,2-d]imidazole-5-carboxamide as potent, selective and efficacious microsomal prostaglandin E Bioorg Med Chem Lett 26:5977-5984 (2016) [PubMed]  Article 
Target
Name:
Prostaglandin E synthase
Synonyms:
MGST1L1 | MPGES1 | PGES | PIG12 | PTGES | PTGES_HUMAN | Prostaglandin E synthase (PGES-1) | Prostaglandin E synthase 1 (mPGES-1) | Prostaglandin E synthase-1 (PGES-1) | Prostaglandin E synthase/G/H synthase 2 | Prostaglandin E2 synthase-1 ( mPGES-1)
Type:
Protein
Mol. Mass.:
17112.22
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
152
Sequence:
MPAHSLVMSSPALPAFLLCSTLLVIKMYVVAIITGQVRLRKKAFANPEDALRHGGPQYCRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPFVAWMHFLVFLVGRVAHTVAYLGKLRAPIRSVTYTLAQLPCASMALQILWEAARHL
  
Inhibitor
Name:
BDBM50207327
Synonyms:
CHEMBL3987179
Type:
Small organic molecule
Emp. Form.:
C24H23ClF4N4O3
Mol. Mass.:
526.911
SMILES:
Cn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)N[C@H]3CC[C@@H](CC3)C(F)(F)F)c3OCCOc3c12 |r,wU:19.19,wD:22.26,(37.08,-56.14,;36.6,-54.68,;37.49,-53.43,;39.03,-53.42,;39.79,-52.08,;39.01,-50.76,;37.47,-50.78,;39.76,-49.42,;41.31,-49.4,;42.09,-50.73,;41.33,-52.07,;42.11,-53.4,;36.58,-52.19,;35.11,-52.68,;33.78,-51.92,;32.46,-52.69,;31.12,-51.93,;31.12,-50.39,;29.79,-52.7,;28.46,-51.93,;27.12,-52.7,;25.79,-51.93,;25.78,-50.38,;27.12,-49.62,;28.45,-50.38,;24.45,-49.61,;24.45,-48.07,;23.12,-50.38,;23.11,-48.83,;32.46,-54.23,;31.13,-55.01,;31.14,-56.55,;32.49,-57.31,;33.81,-56.53,;33.79,-55,;35.13,-54.22,)|
Structure:
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