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Target
Hematopoietic prostaglandin D synthase
Ligand
BDBM50615823
Substrate
n/a
Meas. Tech.
ChEMBL_2304417
IC50
3.1±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:
BDBM50615823
Synonyms:
CHEMBL5289520
Type:
Small organic molecule
Emp. Form.:
C20H25ClN4O2
Mol. Mass.:
388.891
SMILES:
C[C@H]1CCN1c1nc2ncc(cc2cc1Cl)C(=O)N[C@H]1C[C@@H](C1)C(C)(C)O |r,wU:19.21,wD:21.26,1.0,(-8.73,-.66,;-7.96,-1.99,;-8.37,-3.51,;-6.88,-3.91,;-6.48,-2.39,;-5.14,-1.62,;-3.81,-2.39,;-2.49,-1.62,;-1.16,-2.39,;.17,-1.62,;.17,-.08,;-1.17,.69,;-2.49,-.09,;-3.83,.68,;-5.14,-.1,;-6.48,.67,;1.51,.69,;1.51,2.23,;2.84,-.08,;4.17,.69,;4.58,2.2,;6.07,1.8,;5.66,.29,;7.4,2.57,;8.17,3.91,;6.63,3.91,;8.73,1.8,)|
Structure:
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