Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-alpha
Ligand
BDBM50522994
Substrate
n/a
Meas. Tech.
ChEMBL_1888783 (CHEMBL4390460)
EC50
>40000±n/a nM
Citation
 Lu, Z; Duan, JJ; Xiao, H; Neels, J; Wu, DR; Weigelt, CA; Sack, JS; Khan, J; Ruzanov, M; An, Y; Yarde, M; Karmakar, A; Vishwakrishnan, S; Baratam, V; Shankarappa, H; Vanteru, S; Babu, V; Basha, M; Kumar Gupta, A; Kumaravel, S; Mathur, A; Zhao, Q; Salter-Cid, LM; Carter, PH; Murali Dhar, TG Identification of potent, selective and orally bioavailable phenyl ((R)-3-phenylpyrrolidin-3-yl)sulfone analogues as ROR?t inverse agonists. Bioorg Med Chem Lett 29:2265-2269 (2019) [PubMed]  Article 
Target
Name:
Nuclear receptor ROR-alpha
Synonyms:
NR1F1 | Nuclear receptor RZR-alpha | Nuclear receptor subfamily 1 group F member 1 | RAR-related orphan receptor A | RORA | RORA_HUMAN | RZRA | Retinoid-related orphan receptor-alpha
Type:
PROTEIN
Mol. Mass.:
58976.26
Organism:
Homo sapiens (Human)
Description:
ChEMBL_101591
Residue:
523
Sequence:
MESAPAAPDPAASEPGSSGADAAAGSRETPLNQESARKSEPPAPVRRQSYSSTSRGISVTKKTHTSQIEIIPCKICGDKSSGIHYGVITCEGCKGFFRRSQQSNATYSCPRQKNCLIDRTSRNRCQHCRLQKCLAVGMSRDAVKFGRMSKKQRDSLYAEVQKHRMQQQQRDHQQQPGEAEPLTPTYNISANGLTELHDDLSNYIDGHTPEGSKADSAVSSFYLDIQPSPDQSGLDINGIKPEPICDYTPASGFFPYCSFTNGETSPTVSMAELEHLAQNISKSHLETCQYLREELQQITWQTFLQEEIENYQNKQREVMWQLCAIKITEAIQYVVEFAKRIDGFMELCQNDQIVLLKAGSLEVVFIRMCRAFDSQNNTVYFDGKYASPDVFKSLGCEDFISFVFEFGKSLCSMHLTEDEIALFSAFVLMSADRSWLQEKVKIEKLQQKIQLALQHVLQKNHREDGILTKLICKVSTLRALCGRHTEKLMAFKAIYPDIVRLHFPPLYKELFTSEFEPAMQIDG
  
Inhibitor
Name:
BDBM50522994
Synonyms:
CHEMBL4513846
Type:
Small organic molecule
Emp. Form.:
C28H27F8NO5S
Mol. Mass.:
641.57
SMILES:
C[C@@]1(CC[C@@H](CC1)C(O)=O)C(=O)N1CC[C@](C1)(c1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r,wU:1.10,wD:15.18,4.7,(17.83,-28.31,;16.5,-27.54,;15.16,-26.78,;15.15,-25.23,;16.49,-24.46,;17.83,-25.23,;17.83,-26.76,;16.48,-22.92,;15.15,-22.15,;17.82,-22.14,;16.51,-29.09,;17.88,-29.78,;15.22,-29.93,;13.78,-29.38,;12.82,-30.58,;13.66,-31.87,;15.14,-31.47,;12.11,-31.87,;11.34,-33.2,;9.81,-33.2,;9.04,-31.88,;9.8,-30.55,;11.34,-30.54,;7.5,-31.88,;5.96,-31.87,;6.73,-30.55,;5.19,-30.56,;7.49,-29.21,;5.94,-29.21,;6.74,-33.22,;5.2,-33.22,;7.51,-34.55,;5.95,-34.54,;14.42,-33.2,;14.41,-34.74,;13.08,-33.97,;15.96,-33.21,;16.72,-34.54,;18.26,-34.55,;19.04,-33.21,;20.58,-33.21,;18.26,-31.87,;16.72,-31.88,)|
Structure:
Search PDB for entries with ligand similarity: