Reaction Details Report a problem with these data
Target
Hematopoietic prostaglandin D synthase
Ligand
BDBM50615812
Substrate
n/a
Meas. Tech.
ChEMBL_2304417
IC50
3.8±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]
More 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:
BDBM50615812
Synonyms:
CHEMBL5289730
Type:
Small organic molecule
Emp. Form.:
C22H29ClN4O2
Mol. Mass.:
416.944
SMILES:
C[C@H]1CCN1c1nc2ncc(cc2cc1Cl)C(=O)N[C@H]1CC[C@@H](CC1)C(C)(C)O |r,wU:19.21,wD:1.0,22.28,(-9.12,-.87,;-8.35,-2.21,;-8.76,-3.72,;-7.27,-4.12,;-6.86,-2.61,;-5.53,-1.84,;-4.2,-2.6,;-2.88,-1.83,;-1.55,-2.6,;-.21,-1.84,;-.21,-.3,;-1.55,.48,;-2.88,-.3,;-4.22,.46,;-5.53,-.31,;-6.86,.46,;1.12,.47,;1.12,2.01,;2.45,-.3,;3.79,.47,;3.79,2.01,;5.12,2.78,;6.45,2.01,;6.45,.47,;5.12,-.3,;7.79,2.78,;8.56,4.12,;7.02,4.12,;9.12,2.01,)|