Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-beta
Ligand
BDBM50271680
Substrate
n/a
Meas. Tech.
ChEMBL_1711302 (CHEMBL4121351)
IC50
119±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:
BDBM50271680
Synonyms:
CHEMBL4127926
Type:
Small organic molecule
Emp. Form.:
C30H38F3N3O4S
Mol. Mass.:
593.701
SMILES:
C[C@H](NC(=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:30.32,wD:32.37,1.0,(85.01,-7.33,;85.81,-6.01,;85.08,-4.66,;83.54,-4.62,;82.8,-3.27,;82.73,-5.94,;81.2,-5.9,;80.4,-7.21,;81.13,-8.56,;82.66,-8.61,;83.48,-7.3,;83.39,-9.95,;84.72,-9.18,;84.73,-10.72,;82.59,-11.27,;78.86,-7.17,;77.99,-5.89,;76.51,-6.33,;76.47,-7.87,;77.92,-8.38,;78.35,-9.86,;77.29,-10.97,;75.8,-10.6,;74.74,-11.71,;75.17,-13.19,;76.66,-13.56,;77.74,-12.44,;75.17,-5.56,;75.17,-4.02,;73.83,-6.33,;72.5,-5.56,;71.01,-5.96,;70.61,-4.47,;72.1,-4.08,;69.28,-3.7,;67.94,-4.48,;69.28,-2.16,;87.35,-6.05,;88.09,-7.41,;88.16,-4.74,;88.89,-6.05,)|
Structure:
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