Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-beta
Ligand
BDBM50271675
Substrate
n/a
Meas. Tech.
ChEMBL_1711302 (CHEMBL4121351)
IC50
3.4±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:
BDBM50271675
Synonyms:
CHEMBL4128427
Type:
Small organic molecule
Emp. Form.:
C29H38F3N3O5S2
Mol. Mass.:
629.754
SMILES:
C[C@H](NS(=O)(=O)c1cc(cc(c1)C(C)(C)C)-c1sc(nc1CC1CCCCC1)C(=O)N[C@H]1C[C@@H](C1)C(O)=O)C(F)(F)F |r,wU:31.33,wD:33.38,1.0,(90.63,-20.79,;91.43,-19.48,;90.7,-18.12,;89.16,-18.08,;87.82,-17.31,;89.15,-16.54,;88.35,-19.4,;86.82,-19.36,;86.02,-20.67,;86.74,-22.02,;88.28,-22.07,;89.1,-20.76,;89.01,-23.42,;90.34,-22.64,;90.35,-24.18,;88.21,-24.74,;84.48,-20.63,;83.61,-19.35,;82.13,-19.79,;82.09,-21.33,;83.54,-21.84,;83.97,-23.32,;82.91,-24.43,;81.42,-24.07,;80.36,-25.18,;80.78,-26.65,;82.28,-27.02,;83.36,-25.91,;80.79,-19.02,;80.79,-17.48,;79.45,-19.79,;78.12,-19.02,;76.63,-19.42,;76.23,-17.93,;77.72,-17.54,;74.9,-17.16,;73.56,-17.94,;74.9,-15.62,;92.97,-19.51,;93.71,-20.87,;93.78,-18.2,;94.5,-19.51,)|
Structure:
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