Reaction Details Report a problem with these data
Target
Thyroid hormone receptor beta
Ligand
BDBM50612913
Substrate
n/a
Meas. Tech.
ChEMBL_2290429
EC50
9.0±n/a nM
Citation
 Hu, L; Gu, Y; Liang, J; Ning, M; Yang, J; Zhang, Y; Qu, H; Yang, Y; Leng, Y; Zhou, B Discovery of Highly Potent and Selective Thyroid Hormone Receptor ? Agonists for the Treatment of Nonalcoholic Steatohepatitis. J Med Chem 66:3284-3300 (2023) [PubMed] 
Target
Name:
Thyroid hormone receptor beta
Synonyms:
ERBA2 | NR1A2 | Nuclear receptor subfamily 1 group A member 2 | THB_HUMAN | THR1 | THRB | c-erbA-2 | c-erbA-beta
Type:
Receptor
Mol. Mass.:
52793.62
Organism:
Homo sapiens (Human)
Description:
Recombinant hThR was obtained from nuclear extracts from SF9 cells infected with baculovirus vectors encoding for ThRbeta 1.
Residue:
461
Sequence:
MTPNSMTENGLTAWDKPKHCPDREHDWKLVGMSEACLHRKSHSERRSTLKNEQSSPHLIQTTWTSSIFHLDHDDVNDQSVSSAQTFQTEEKKCKGYIPSYLDKDELCVVCGDKATGYHYRCITCEGCKGFFRRTIQKNLHPSYSCKYEGKCVIDKVTRNQCQECRFKKCIYVGMATDLVLDDSKRLAKRKLIEENREKRRREELQKSIGHKPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLPEDIGQAPIVNAPEGGKVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFED
  
Inhibitor
Name:
BDBM50612913
Synonyms:
CHEMBL5267199
Type:
Small organic molecule
Emp. Form.:
C20H17Cl2N5O3
Mol. Mass.:
446.287
SMILES:
CC(C)n1c2ccn(-c3c(Cl)cc(cc3Cl)-c3nn(C)c(=O)[nH]c3=O)c2ccc1=O |(-1.4,-7.64,;-2.79,-6.87,;-4.11,-7.64,;-2.79,-5.31,;-1.4,-4.54,;,-5.08,;.93,-3.76,;,-2.52,;.54,-1.12,;-.54,.04,;-2.02,-.27,;-.08,1.51,;1.47,1.82,;2.48,.66,;2.02,-.81,;3.03,-1.9,;1.94,3.3,;3.41,3.61,;3.88,5.08,;5.43,5.39,;2.87,6.24,;3.34,7.64,;1.4,5.86,;.93,4.46,;-.62,4.07,;-1.4,-3.06,;-2.79,-2.29,;-4.11,-3.06,;-4.11,-4.54,;-5.43,-5.31,)|
Structure:
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