Target
Nuclear receptor ROR-alpha
Ligand
BDBM50235622
Substrate
n/a
Meas. Tech.
ChEMBL_1657624 (CHEMBL4007094)
IC50
8400±n/a nM
Citation
 Nefzi, AMarconi, GDOrtiz, MADavis, JCPiedrafita, 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:
BDBM50235622
Synonyms:
CHEMBL4085975
Type:
Small organic molecule
Emp. Form.:
C32H48N4S
Mol. Mass.:
520.815
SMILES:
CCCC1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCC3C4CC5CC(C4)CC3C5)C2=S)CN1 |r,wU:12.12,wD:5.5,t:3,TLB:22:23:25:29.28.27,THB:27:26:23:29.28.30,27:28:23:25.26.32,30:31:25:29.28.27,30:28:25:23.32.31,(22.13,-39.35,;20.66,-39.83,;20.34,-41.33,;18.87,-41.81,;17.63,-40.9,;16.38,-41.81,;14.92,-41.33,;14.6,-39.82,;13.13,-39.35,;12.82,-37.84,;11.35,-37.36,;10.88,-35.9,;9.34,-35.89,;8.44,-34.64,;9.19,-33.3,;10.72,-33.28,;11.47,-31.93,;10.67,-30.61,;9.12,-30.64,;8.39,-31.99,;8.86,-37.36,;7.4,-37.83,;6.26,-36.8,;4.79,-37.27,;4.17,-38.66,;4.53,-40.17,;3.3,-38.92,;1.82,-38.87,;1.4,-37.5,;2.59,-38.59,;2.04,-36.13,;3.56,-36.21,;3.85,-37.62,;10.11,-38.26,;10.11,-39.8,;16.85,-43.27,;18.39,-43.27,)|
Structure:
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