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Target
Hematopoietic prostaglandin D synthase
Ligand
BDBM50615774
Substrate
n/a
Meas. Tech.
ChEMBL_2304417
IC50
140±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:
BDBM50615774
Synonyms:
CHEMBL5273807
Type:
Small organic molecule
Emp. Form.:
C18H24N4O3
Mol. Mass.:
344.4082
SMILES:
COc1ncc2cc(cnc2n1)C(=O)N[C@H]1CC[C@@H](CC1)C(C)(C)O |r,wU:15.16,wD:18.23,(-8.66,-2.59,;-7.32,-3.36,;-5.99,-2.59,;-5.99,-1.07,;-4.68,-.29,;-3.34,-1.06,;-2.02,-.28,;-.68,-1.05,;-.68,-2.59,;-2.01,-3.36,;-3.34,-2.59,;-4.66,-3.36,;.66,-.28,;.66,1.26,;1.99,-1.05,;3.32,-.28,;3.32,1.26,;4.66,2.03,;5.99,1.26,;5.99,-.28,;4.66,-1.05,;7.32,2.03,;6.55,3.36,;8.1,3.36,;8.66,1.26,)|
Structure:
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