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Target
Hematopoietic prostaglandin D synthase
Ligand
BDBM50576316
Substrate
n/a
Meas. Tech.
ChEMBL_2126991 (CHEMBL4836336)
IC50
8.0±n/a nM
Citation
 Schulte, CA; Deaton, DN; Diaz, E; Do, Y; Gampe, RT; Guss, JH; Hancock, AP; Hobbs, H; Hodgson, ST; Holt, J; Jeune, MR; Kahler, KM; Kramer, HF; Le, J; Mortenson, PN; Musetti, C; Nolte, RT; Orband-Miller, LA; Peckham, GE; Petrov, KG; Pietrak, BL; Poole, C; Price, DJ; Saxty, G; Shillings, A; Smalley, TL; Somers, DO; Stewart, EL; Stuart, JD; Thomson, SA A knowledge-based, structural-aided discovery of a novel class of 2-phenylimidazo[1,2-a]pyridine-6-carboxamide H-PGDS inhibitors. Bioorg Med Chem Lett 47:0 (2021) [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:
BDBM50576316
Synonyms:
CHEMBL4870703
Type:
Small organic molecule
Emp. Form.:
C23H26FN3O2
Mol. Mass.:
395.4698
SMILES:
CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c1ccc2nc(cn2c1)-c1ccccc1F |r,wU:7.10,wD:4.3,(2.16,-11.57,;2.98,-12.88,;3.7,-11.51,;1.68,-13.7,;4.35,-13.61,;4.4,-15.15,;5.77,-15.87,;7.07,-15.05,;7.01,-13.51,;5.65,-12.79,;8.44,-15.77,;9.74,-14.95,;9.68,-13.41,;11.1,-15.66,;11.16,-17.2,;12.51,-17.92,;13.81,-17.1,;15.29,-17.52,;16.15,-16.25,;15.2,-15.04,;13.76,-15.57,;12.4,-14.84,;17.68,-16.19,;18.5,-17.5,;20.03,-17.44,;20.76,-16.08,;19.93,-14.77,;18.39,-14.83,;17.57,-13.53,)|
Structure:
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