Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-alpha
Ligand
BDBM50235605
Substrate
n/a
Meas. Tech.
ChEMBL_1657624 (CHEMBL4007094)
IC50
26000±n/a nM
Citation
 Nefzi, A; Marconi, GD; Ortiz, MA; Davis, JC; Piedrafita, FJ Synthesis of dihydroimidazole tethered imidazolinethiones and their activity as novel antagonists of the nuclear retinoic acid receptor-related orphan receptors (RORs). Bioorg Med Chem Lett 27:1608-1610 (2017) [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:
BDBM50235605
Synonyms:
CHEMBL4094612
Type:
Small organic molecule
Emp. Form.:
C28H44N4S
Mol. Mass.:
468.741
SMILES:
CCCC1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CC3CCC(C)CC3)C2=S)CN1 |r,wD:12.12,5.5,t:3,(13.24,-47.1,;14.22,-45.9,;15.74,-46.15,;16.71,-44.95,;18.24,-45.04,;18.8,-43.59,;20.29,-43.2,;21.37,-44.29,;22.86,-43.89,;23.95,-44.98,;25.44,-44.59,;25.99,-43.15,;27.53,-43.23,;28.5,-42.03,;27.94,-40.59,;28.91,-39.4,;28.36,-37.96,;26.84,-37.72,;25.87,-38.93,;26.43,-40.36,;27.93,-44.72,;29.36,-45.28,;30.7,-44.51,;32.03,-45.29,;33.36,-44.53,;33.37,-42.99,;34.71,-42.22,;32.04,-42.21,;30.69,-42.97,;26.63,-45.56,;26.55,-47.09,;17.61,-42.63,;16.31,-43.46,)|
Structure:
Search PDB for entries with ligand similarity: