Reaction Details Report a problem with these data
Target
Prostacyclin receptor
Ligand
BDBM50235386
Substrate
n/a
Meas. Tech.
ChEMBL_1655792 (CHEMBL4005262)
EC50
560±n/a nM
Citation
Tran, TA; Kramer, B; Shin, YJ; Vallar, P; Boatman, PD; Zou, N; Sage, CR; Gharbaoui, T; Krishnan, A; Pal, B; Shakya, SR; Garrido Montalban, A; Adams, JW; Ramirez, J; Behan, DP; Shifrina, A; Blackburn, A; Leakakos, T; Shi, Y; Morgan, M; Sadeque, A; Chen, W; Unett, DJ; Gaidarov, I; Chen, X; Chang, S; Shu, HH; Tung, SF; Semple, G Discovery of 2-(((1r,4r)-4-(((4-Chlorophenyl)(phenyl)carbamoyl)oxy)methyl)cyclohexyl)methoxy)acetate (Ralinepag): An Orally Active Prostacyclin Receptor Agonist for the Treatment of Pulmonary Arterial Hypertension. J Med Chem 60:913-927 (2017) [PubMed] Article
More Info.:
Target
Name:
Prostacyclin receptor
Synonyms:
PI2R_RAT | Prostacyclin receptor | Prostaglandin I2 | Ptgir
Type:
Enzyme Catalytic Domain
Mol. Mass.:
44673.87
Organism:
RAT
Description:
Prostaglandin I2 PTGIR RAT::P43253
Residue:
416
Sequence:
MVASGGRPDGPPSITPESPLIVGGREWQGMAGSCWNITYVQDSVGPATSTLMFVAGVVGNGLALGILGARRRSHPSAFAVLVTGLAVTDLLGTCFLSPAVFVAYARNSSLLGLAHGGTMLCDTFAFAMTFFGLASTLILFAMAVERCLALSHPYLYAQLDGPRCARLALPAIYAFCCLFCSLPLLGLGEHQQYCPGSWCFIRMRSPQPGGCAFSLAYASLMALLVTSIFFCNGSVTLSLCHMYRQQRRHHGSFVPTSRAREDEVYHLILLALMTGIMAVCSLPLTIRGFTQAIAPDSREMGDLHAFRFNAFNPILDPWVFILFRKAVFQRLKFWLCCLCARSVHGDLQTPLSRPVSGRRDTLAPDSLQAKEGNWVPLSTWGTGQVAPLTAVPLSGGDGCSVGMPSKTEAVVACSLC
Inhibitor
Name:
BDBM50235386
Synonyms:
CHEMBL3919269
Type:
Small organic molecule
Emp. Form.:
C23H26ClNO5
Mol. Mass.:
431.909
SMILES:
OC(=O)COC[C@H]1CC[C@@H](COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1 |r,wU:9.9,6.5,(31.59,-33.64,;30.26,-34.41,;30.26,-35.95,;28.93,-33.64,;28.93,-32.1,;27.59,-31.33,;26.26,-32.1,;26.26,-33.64,;24.92,-34.41,;23.59,-33.64,;22.26,-34.41,;20.92,-33.64,;19.59,-34.41,;19.59,-35.95,;18.26,-33.64,;18.26,-32.1,;16.92,-31.33,;16.92,-29.79,;18.26,-29.02,;19.59,-29.79,;19.59,-31.33,;16.92,-34.41,;16.92,-35.95,;15.59,-36.72,;14.26,-35.95,;12.92,-36.72,;14.26,-34.41,;15.59,-33.64,;23.59,-32.1,;24.92,-31.33,)|