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Target
Nuclear receptor ROR-beta
Ligand
BDBM392114
Substrate
n/a
Meas. Tech.
ChEBML_1711299
IC50
115±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:
BDBM392114
Synonyms:
US10301272, Example 9/6
Type:
Small organic molecule
Emp. Form.:
C31H41N3O4S
Mol. Mass.:
551.74
SMILES:
CC(C)(C)NC(=O)c1cc(cc(c1)C1(C)CC1)-c1sc(nc1CC1CCCCC1)C(=O)N[C@H]1C[C@@H](C1)C(O)=O |r,wU:32.35,wD:34.40,(3.57,-7.2,;4.66,-6.11,;6.15,-6.51,;5.06,-7.6,;4.26,-4.62,;5.35,-3.53,;6.84,-3.93,;4.95,-2.05,;3.46,-1.65,;3.07,-.16,;4.16,.93,;5.64,.53,;6.04,-.96,;6.73,1.62,;6.33,3.11,;7.82,.53,;8.22,2.02,;1.58,.24,;1.1,1.7,;-.44,1.7,;-.91,.24,;.33,-.67,;.33,-2.21,;-1,-2.98,;-2.33,-2.21,;-3.67,-2.98,;-3.67,-4.52,;-2.33,-5.29,;-1,-4.52,;-1.53,2.79,;-1.13,4.28,;-3.01,2.39,;-4.1,3.48,;-5.64,3.48,;-5.64,5.02,;-4.1,5.02,;-6.73,6.11,;-8.22,5.71,;-6.33,7.6,)|
Structure:
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