Reaction Details Report a problem with these data
Target
Prostacyclin receptor
Ligand
BDBM50235390
Substrate
n/a
Meas. Tech.
ChEMBL_1655792 (CHEMBL4005262)
EC50
>10000±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:
BDBM50235390
Synonyms:
CHEMBL3952439
Type:
Small organic molecule
Emp. Form.:
C23H25F2NO5
Mol. Mass.:
433.4451
SMILES:
OC(=O)COC[C@H]1CC[C@H](COC(=O)N(c2ccc(F)cc2)c2ccc(F)cc2)CC1 |r,wU:6.5,wD:9.9,(31.35,-34.44,;30.02,-35.21,;30.02,-36.75,;28.68,-34.44,;28.68,-32.9,;27.35,-32.13,;26.02,-32.9,;26.02,-34.44,;24.68,-35.21,;23.35,-34.44,;22.01,-35.21,;20.68,-34.44,;19.35,-35.21,;19.35,-36.75,;18.01,-34.44,;16.68,-35.21,;16.68,-36.75,;15.35,-37.52,;14.01,-36.75,;12.68,-37.52,;14.01,-35.21,;15.35,-34.44,;18.01,-32.9,;16.68,-32.13,;16.68,-30.59,;18.01,-29.82,;18.01,-28.28,;19.35,-30.59,;19.35,-32.13,;23.35,-32.9,;24.68,-32.13,)|