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Target
Hematopoietic prostaglandin D synthase
Ligand
BDBM50615811
Substrate
n/a
Meas. Tech.
ChEMBL_2304417
IC50
2.4±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:
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:
BDBM50615811
Synonyms:
CHEMBL5272869
Type:
Small organic molecule
Emp. Form.:
C21H27ClN4O2
Mol. Mass.:
402.918
SMILES:
CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c1cnc2nc(N3CCC3)c(Cl)cc2c1 |r,wU:7.10,wD:4.3,(8.38,4.12,;7.6,2.78,;6.83,4.12,;8.94,2.01,;6.27,2.01,;4.94,2.78,;3.6,2.01,;3.6,.47,;4.94,-.3,;6.27,.47,;2.27,-.3,;.94,.47,;.94,2.01,;-.4,-.3,;-.4,-1.84,;-1.73,-2.6,;-3.06,-1.83,;-4.38,-2.6,;-5.71,-1.84,;-7.05,-2.61,;-7.45,-4.12,;-8.94,-3.72,;-8.53,-2.21,;-5.71,-.31,;-7.05,.46,;-4.4,.46,;-3.06,-.3,;-1.74,.48,)|
Structure:
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