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Target
Prostaglandin-H2 D-isomerase
Ligand
BDBM50615780
Substrate
n/a
Meas. Tech.
ChEMBL_2304440
IC50
>10000±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:
Prostaglandin-H2 D-isomerase
Synonyms:
PDS | PGD2 | PTGDS | PTGDS_HUMAN
Type:
Enzyme Catalytic Domain
Mol. Mass.:
21031.11
Organism:
Homo sapiens (Human)
Description:
PGD2 0 HUMAN::P41222
Residue:
190
Sequence:
MATHHTLWMGLALLGVLGDLQAAPEAQVSVQPNFQQDKFLGRWFSAGLASNSSWLREKKAALSMCKSVVAPATDGGLNLTSTFLRKNQCETRTMLLQPAGSLGSYSYRSPHWGSTYSVSVVETDYDQYALLYSQGSKGPGEDFRMATLYSRTQTPRAELKEKFTAFCKAQGFTEDTIVFLPQTDKCMTEQ
  
Inhibitor
Name:
BDBM50615780
Synonyms:
CHEMBL5285108
Type:
Small organic molecule
Emp. Form.:
C21H27N3O2
Mol. Mass.:
353.458
SMILES:
CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c1cnc2nc(ccc2c1)C1CC1 |r,wU:7.10,wD:4.3,(6.66,4.03,;7.43,2.69,;8.2,4.03,;8.76,1.92,;6.1,1.92,;4.76,2.69,;3.43,1.92,;3.43,.38,;4.76,-.39,;6.1,.38,;2.1,-.39,;.76,.38,;.76,1.92,;-.57,-.39,;-.57,-1.93,;-1.9,-2.69,;-3.24,-1.92,;-4.56,-2.69,;-5.89,-1.93,;-5.89,-.4,;-4.57,.37,;-3.24,-.39,;-1.91,.39,;-7.22,-2.7,;-7.99,-4.03,;-8.76,-2.7,)|
Structure:
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