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Target
Hematopoietic prostaglandin D synthase
Ligand
BDBM50615804
Substrate
n/a
Meas. Tech.
ChEMBL_2304417
IC50
13±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:
BDBM50615804
Synonyms:
CHEMBL5283710
Type:
Small organic molecule
Emp. Form.:
C21H27FN4O2
Mol. Mass.:
386.4631
SMILES:
CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c1cnc2nc(ccc2c1)N1CC(F)C1 |r,wU:7.10,wD:4.3,(9.04,4.3,;8.27,2.97,;7.5,4.3,;9.61,2.2,;6.94,2.2,;5.6,2.97,;4.27,2.2,;4.27,.66,;5.6,-.11,;6.94,.66,;2.94,-.11,;1.6,.66,;1.6,2.2,;.27,-.11,;.27,-1.65,;-1.06,-2.42,;-2.4,-1.65,;-3.72,-2.41,;-5.05,-1.65,;-5.05,-.13,;-3.73,.65,;-2.4,-.12,;-1.07,.66,;-6.38,-2.42,;-6.78,-3.93,;-8.27,-3.53,;-9.61,-4.3,;-7.87,-2.02,)|
Structure:
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