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Target
Hematopoietic prostaglandin D synthase
Ligand
BDBM50526494
Substrate
n/a
Meas. Tech.
ChEMBL_1900120 (CHEMBL4402235)
IC50
8.2±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]  Article 
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:
BDBM50526494
Synonyms:
CHEMBL4439454
Type:
Small organic molecule
Emp. Form.:
C21H26N2O3
Mol. Mass.:
354.4427
SMILES:
COc1ccc2cc(cnc2c1)C(=O)NC1CC2(C1)CC(C2)C(C)(C)O |(1.86,-17.99,;3.19,-18.77,;4.53,-18,;4.53,-16.45,;5.86,-15.68,;7.2,-16.44,;8.52,-15.67,;9.86,-16.43,;9.87,-17.98,;8.53,-18.76,;7.2,-17.99,;5.86,-18.77,;11.19,-15.65,;11.17,-14.11,;12.53,-16.41,;13.86,-15.63,;15.34,-16.02,;15.74,-14.52,;14.24,-14.14,;17.22,-14.92,;17.62,-13.43,;16.13,-13.03,;18.95,-12.66,;18.17,-11.32,;19.72,-11.32,;20.29,-13.43,)|
Structure:
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