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Target
Hematopoietic prostaglandin D synthase
Ligand
BDBM50615825
Substrate
n/a
Meas. Tech.
ChEMBL_2304417
IC50
5.0±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:
BDBM50615825
Synonyms:
CHEMBL5266618
Type:
Small organic molecule
Emp. Form.:
C18H21ClN4O2
Mol. Mass.:
360.838
SMILES:
C[C@H]1CCN1c1nc2ncc(cc2cc1Cl)C(=O)N[C@H]1C[C@@](C)(O)C1 |r,wU:19.21,21.25,wD:1.0,(-8.17,-.27,;-7.4,-1.61,;-7.81,-3.12,;-6.32,-3.52,;-5.91,-2.01,;-4.58,-1.24,;-3.25,-2,;-1.93,-1.23,;-.6,-2,;.74,-1.24,;.74,.3,;-.6,1.08,;-1.93,.3,;-3.27,1.06,;-4.58,.29,;-5.91,1.06,;2.07,1.07,;2.07,2.61,;3.4,.3,;4.74,1.07,;5.14,2.58,;6.63,2.19,;7.4,3.52,;8.17,2.19,;6.22,.67,)|
Structure:
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