Target
Nuclear receptor ROR-alpha
Ligand
BDBM498074
Substrate
n/a
Meas. Tech.
Receptor Competition Binding Assay
Ki
3111±828 nM
Citation
 Clarke, CALugar, III, CWMorphy, JRRichardson, TIRudyk, HSapmaz, SStites, REVaught, GM Compounds useful for inhibiting RORγt US Patent  US11008336 Publication Date 5/18/2021 
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:
BDBM498074
Synonyms:
(5′S)—N-[4-(Ethylsulfonyl)benzyl]-5′-methyl-1-{(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl}-4′,5′-dihydrospiro[piperidine-4,7′-thieno[2,3-c]pyran]-2′-carboxamide | US11008336, Example 16
Type:
Small organic molecule
Emp. Form.:
C29H33F3N4O4S2
Mol. Mass.:
622.722
SMILES:
CCS(=O)(=O)c1ccc(CNC(=O)c2cc3C[C@H](C)OC4(CCN(CC4)[C@H](C)c4cnc(nc4)C(F)(F)F)c3s2)cc1 |r|
Structure:
Search PDB for entries with ligand similarity: