Reaction Details Report a problem with these data
Target
Hematopoietic prostaglandin D synthase
Ligand
BDBM50526493
Substrate
n/a
Meas. Tech.
ChEMBL_1900120 (CHEMBL4402235)
IC50
26±n/a nM
Citation
 Deaton, DN; Do, Y; Holt, J; Jeune, MR; Kramer, HF; Larkin, AL; Orband-Miller, LA; Peckham, GE; Poole, C; Price, DJ; Schaller, LT; Shen, Y; Shewchuk, LM; Stewart, EL; Stuart, JD; Thomson, SA; Ward, P; Wilson, JW; Xu, T; Guss, JH; Musetti, C; Rendina, AR; Affleck, K; Anders, D; Hancock, AP; Hobbs, H; Hodgson, ST; Hutchinson, J; Leveridge, MV; Nicholls, H; Smith, IED; Somers, DO; Sneddon, HF; Uddin, S; Cleasby, A; Mortenson, PN; Richardson, C; Saxty, G The discovery of quinoline-3-carboxamides as hematopoietic prostaglandin D synthase (H-PGDS) inhibitors. Bioorg Med Chem 27:1456-1478 (2019) [PubMed]  Article 
Target
Name:
Hematopoietic prostaglandin D synthase
Synonyms:
GSTS | Glutathione-dependent PGD synthetase | Glutathione-requiring prostaglandin D synthase | H-PGDS | HPGDS | HPGDS_HUMAN | Hematopoietic prostaglandin D synthase | Hematopoietic prostaglandin D synthase (H-PGDS) | Hematopoietic prostaglandin D synthase (HPGDS) | PGDS | PTGDS2 | Prostaglandin D | Prostaglandin D Synthase
Type:
Enzyme
Mol. Mass.:
23341.07
Organism:
Homo sapiens (Human)
Description:
The protein was expressed in E. coli strain BL21(DE3) with an N-terminal 6-His tag.
Residue:
199
Sequence:
MPNYKLTYFNMRGRAEIIRYIFAYLDIQYEDHRIEQADWPEIKSTLPFGKIPILEVDGLTLHQSLAIARYLTKNTDLAGNTEMEQCHVDAIVDTLDDFMSCFPWAEKKQDVKEQMFNELLTYNAPHLMQDLDTYLGGREWLIGNSVTWADFYWEICSTTLLVFKPDLLDNHPRLVTLRKKVQAIPAVANWIKRRPQTKL
  
Inhibitor
Name:
BDBM50526493
Synonyms:
CHEMBL4463046
Type:
Small organic molecule
Emp. Form.:
C21H28N2O4
Mol. Mass.:
372.458
SMILES:
COc1ccc2cc(cnc2c1)C(=O)N[C@H]1CC[C@@H](CC1)OCC(C)(C)O |r,wU:15.16,wD:18.23,(2.05,-27.36,;3.38,-28.14,;4.72,-27.37,;4.72,-25.82,;6.05,-25.05,;7.38,-25.82,;8.71,-25.04,;10.05,-25.8,;10.05,-27.35,;8.72,-28.13,;7.38,-27.36,;6.05,-28.14,;11.37,-25.02,;11.36,-23.48,;12.71,-25.78,;14.04,-25,;14.01,-23.47,;15.35,-22.69,;16.69,-23.45,;16.69,-24.99,;15.37,-25.77,;18.02,-22.68,;18.01,-21.14,;19.34,-20.35,;20.88,-20.35,;20.11,-21.69,;19.34,-18.82,)|
Structure:
Search PDB for entries with ligand similarity: