Reaction Details  Report a problem with these data
Target
Hematopoietic prostaglandin D synthase
Ligand
BDBM50615816
Substrate
n/a
Meas. Tech.
ChEMBL_2304417
IC50
14±n/a nM
Citation
 Cadilla, R; Deaton, DN; Do, Y; Elkins, PA; Ennulat, D; Guss, JH; Holt, J; Jeune, MR; King, AG; Klapwijk, JC; Kramer, HF; Kramer, NJ; Laffan, SB; Masuria, PI; McDougal, AV; Mortenson, PN; Musetti, C; Peckham, GE; Pietrak, BL; Poole, C; Price, DJ; Rendina, AR; Sati, G; Saxty, G; Shearer, BG; Shewchuk, LM; Sneddon, HF; Stewart, EL; Stuart, JD; Thomas, DN; Thomson, SA; Ward, P; Wilson, JW; Xu, T; Youngman, MA The exploration of aza-quinolines as hematopoietic prostaglandin D synthase (H-PGDS) inhibitors with low brain exposure. Bioorg Med Chem 28:0 (2020) [PubMed]
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:
BDBM50615816
Synonyms:
CHEMBL5288898
Type:
Small organic molecule
Emp. Form.:
C21H24F2N4O
Mol. Mass.:
386.4383
SMILES:
FC1(F)CN(C1)[C@H]1CC[C@@H](CC1)NC(=O)c1cnc2cc(ncc2c1)C1CC1 |r,wU:9.13,wD:6.6,(9.81,3.25,;8.27,3.25,;9.04,4.58,;7.87,1.74,;6.38,2.14,;6.78,3.65,;5.05,1.37,;3.71,2.14,;2.38,1.37,;2.38,-.17,;3.71,-.94,;5.05,-.17,;1.04,-.94,;-.29,-.17,;-.29,1.37,;-1.62,-.94,;-1.62,-2.48,;-2.95,-3.25,;-4.29,-2.48,;-5.61,-3.24,;-6.94,-2.48,;-6.94,-.96,;-5.62,-.18,;-4.29,-.95,;-2.96,-.17,;-8.27,-3.25,;-9.81,-3.25,;-9.04,-4.58,)|
Structure:
Search PDB for entries with ligand similarity: