Reaction Details Report a problem with these data
Target
Nuclear receptor ROR-beta
Ligand
BDBM392102
Substrate
n/a
Meas. Tech.
ChEMBL_1711302 (CHEMBL4121351)
IC50
83±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:
BDBM392102
Synonyms:
US10301272, Example 8/7
Type:
Small organic molecule
Emp. Form.:
C30H36F3N3O4S
Mol. Mass.:
591.685
SMILES:
C[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:32.38,wD:1.0,30.33,(6.28,-4.61,;6.02,-3.09,;4.57,-2.57,;3.39,-3.56,;3.66,-5.07,;1.94,-3.03,;1.67,-1.51,;.23,-.99,;-.95,-1.98,;-.69,-3.49,;.76,-4.02,;-1.86,-4.48,;-3.04,-3.49,;-1.09,-5.82,;-2.63,-5.82,;-.04,.53,;1.03,1.64,;.31,3,;-1.21,2.73,;-1.42,1.2,;-2.78,.48,;-4.09,1.3,;-5.45,.57,;-6.76,1.39,;-6.7,2.93,;-5.34,3.65,;-4.04,2.84,;.98,4.38,;.12,5.66,;2.52,4.49,;3.38,3.21,;3.09,1.7,;4.6,1.41,;4.89,2.92,;5.46,.13,;6.99,.24,;4.78,-1.25,;7.2,-2.1,;8.38,-1.11,;8.19,-3.28,;6.21,-.92,)|
Structure:
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