Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-beta
Ligand
BDBM50271674
Substrate
n/a
Meas. Tech.
ChEMBL_1711302 (CHEMBL4121351)
IC50
16±n/a nM
Citation
 Gege, C; Cummings, MD; Albers, M; Kinzel, O; Kleymann, G; Schlüter, T; Steeneck, C; Nelen, MI; Milligan, C; Spurlino, J; Xue, X; Leonard, K; Edwards, JP; Fourie, A; Goldberg, SD; Hoffmann, T Identification and biological evaluation of thiazole-based inverse agonists of ROR?t. Bioorg Med Chem Lett 28:1446-1455 (2018) [PubMed]  Article 
Target
Name:
Nuclear receptor ROR-beta
Synonyms:
NR1F2 | Nuclear receptor RZR-beta | Nuclear receptor subfamily 1 group F member 2 | RORB | RORB_HUMAN | RZRB | Retinoid-related orphan receptor-beta
Type:
PROTEIN
Mol. Mass.:
53227.30
Organism:
Homo sapiens (Human)
Description:
ChEMBL_107979
Residue:
470
Sequence:
MCENQLKTKADATAQIEVIPCKICGDKSSGIHYGVITCEGCKGFFRRSQQNNASYSCPRQRNCLIDRTNRNRCQHCRLQKCLALGMSRDAVKFGRMSKKQRDSLYAEVQKHQQRLQEQRQQQSGEAEALARVYSSSISNGLSNLNNETSGTYANGHVIDLPKSEGYYNVDSGQPSPDQSGLDMTGIKQIKQEPIYDLTSVPNLFTYSSFNNGQLAPGITMTEIDRIAQNIIKSHLETCQYTMEELHQLAWQTHTYEEIKAYQSKSREALWQQCAIQITHAIQYVVEFAKRITGFMELCQNDQILLLKSGCLEVVLVRMCRAFNPLNNTVLFEGKYGGMQMFKALGSDDLVNEAFDFAKNLCSLQLTEEEIALFSSAVLISPDRAWLIEPRKVQKLQEKIYFALQHVIQKNHLDDETLAKLIAKIPTITAVCNLHGEKLQVFKQSHPEIVNTLFPPLYKELFNPDCATGCK
  
Inhibitor
Name:
BDBM50271674
Synonyms:
CHEMBL4129790
Type:
Small organic molecule
Emp. Form.:
C31H38F3N3O4S
Mol. Mass.:
605.711
SMILES:
CC[C@H](NC(=O)c1cc(cc(c1)C1(C)CC1)-c1sc(nc1CC1CCCCC1)C(=O)N[C@H]1C[C@@H](C1)C(O)=O)C(F)(F)F |r,wU:31.34,wD:33.39,2.1,(68.28,-22.54,;67.54,-21.19,;68.34,-19.87,;67.61,-18.52,;66.07,-18.48,;65.33,-17.12,;65.26,-19.79,;63.73,-19.76,;62.93,-21.06,;63.65,-22.42,;65.19,-22.47,;66.01,-21.15,;65.92,-23.81,;65.12,-25.13,;67.25,-23.04,;67.26,-24.58,;61.39,-21.02,;60.52,-19.74,;59.04,-20.18,;59,-21.72,;60.45,-22.23,;60.88,-23.71,;59.82,-24.83,;58.33,-24.46,;57.27,-25.57,;57.69,-27.04,;59.19,-27.42,;60.27,-26.3,;57.7,-19.41,;57.7,-17.87,;56.36,-20.18,;55.03,-19.42,;53.54,-19.82,;53.14,-18.33,;54.63,-17.93,;51.81,-17.56,;50.47,-18.33,;51.81,-16.02,;69.88,-19.91,;70.62,-21.26,;70.69,-18.59,;71.41,-19.9,)|
Structure:
Search PDB for entries with ligand similarity: