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Target
Hematopoietic prostaglandin D synthase
Ligand
BDBM50615790
Substrate
n/a
Meas. Tech.
ChEMBL_2304417
IC50
36±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:
BDBM50615790
Synonyms:
CHEMBL5283878
Type:
Small organic molecule
Emp. Form.:
C19H23N3O2
Mol. Mass.:
325.4048
SMILES:
CC(C)(O)[C@H]1C[C@@H](C1)NC(=O)c1cnc2nc(ccc2c1)C1CC1 |r,wU:6.8,wD:4.3,(7.81,3.82,;7.04,2.48,;6.27,3.82,;8.38,1.71,;5.71,1.71,;4.22,2.11,;3.82,.6,;5.3,.2,;2.48,-.17,;1.15,.6,;1.15,2.14,;-.18,-.17,;-.18,-1.71,;-1.52,-2.48,;-2.85,-1.71,;-4.17,-2.48,;-5.5,-1.71,;-5.5,-.19,;-4.19,.59,;-2.85,-.18,;-1.52,.6,;-6.83,-2.48,;-8.38,-2.48,;-7.61,-3.82,)|
Structure:
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