Reaction Details 
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Hematopoietic prostaglandin D synthase
Ligand
BDBM50526490
Substrate
n/a
Meas. Tech.
ChEMBL_1900120 (CHEMBL4402235)
IC50
280±n/a nM
Citation
Deaton, DN; Do, Y; Holt, J; Jeune, MR; Kramer, HF; Larkin, AL; Orband-Miller, LA; Peckham, GE; Poole, C; Price, DJ; Schaller, LT; Shen, Y; Shewchuk, LM; Stewart, EL; Stuart, JD; Thomson, SA; Ward, P; Wilson, JW; Xu, T; Guss, JH; Musetti, C; Rendina, AR; Affleck, K; Anders, D; Hancock, AP; Hobbs, H; Hodgson, ST; Hutchinson, J; Leveridge, MV; Nicholls, H; Smith, IED; Somers, DO; Sneddon, HF; Uddin, S; Cleasby, A; Mortenson, PN; Richardson, C; Saxty, G The discovery of quinoline-3-carboxamides as hematopoietic prostaglandin D synthase (H-PGDS) inhibitors. Bioorg Med Chem 27:1456-1478 (2019) [PubMed] ArticleMore Info.:
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:
BDBM50526490
Synonyms:
CHEMBL4446712
Type:
Small organic molecule
Emp. Form.:
C16H18N2O3
Mol. Mass.:
286.3257
SMILES:
COc1ccc2cc(cnc2c1)C(=O)N[C@H]1C[C@@](C)(O)C1 |r,wU:15.16,wD:17.19,(25.64,-23.98,;26.97,-24.75,;28.31,-23.98,;28.31,-22.44,;29.64,-21.67,;30.97,-22.43,;32.3,-21.66,;33.64,-22.42,;33.65,-23.97,;32.31,-24.74,;30.98,-23.98,;29.64,-24.76,;34.96,-21.64,;34.95,-20.1,;36.3,-22.4,;37.63,-21.62,;38.02,-20.14,;39.51,-20.52,;40.27,-19.18,;41.05,-20.51,;39.12,-22.01,)|
Structure:
