{"reference": "J Med Chem. 2009 Feb 26;52(4):1115-25.", "alternative_name": "ATTR, Prealbumin, TBPA", "entry": "S-0226", "gene_names": "TTR, PALB", "remarks": "Human transthyretin (TTR) complexed with N-(3,5-Dibromo-4-hydroxyphenyl)-3,5-dimethyl-4-hydroxybenzamide", "secondary_structure": "GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECCSCEEEEEEECTTSCEEEEEEEECCCCCEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSEEEEEEEEEESTTSCCEEEEEEEEETTEEEEEEEEECCCC&GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECTTCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSEEEEEEEEEECTTSCSEEEEEEEEETTEEEEEEEEECCCC", "chain_id": "A%%B", "inchi": "InChI=1S/C15H13Br2NO3/c1-7-3-9(4-8(2)13(7)19)15(21)18-10-5-11(16)14(20)12(17)6-10/h3-6,19-20H,1-2H3,(H,18,21)%%InChI=1S/C15H13Br2NO3/c1-7-3-9(4-8(2)13(7)19)15(21)18-10-5-11(16)14(20)12(17)6-10/h3-6,19-20H,1-2H3,(H,18,21)", "amyloid_non_amyloid": "Non-amyloid", "pmid": "19191553", "ligand_smiles": "Cc1cc(cc(c1O)C)C(=O)Nc2cc(c(c(c2)Br)O)Br%%Cc1cc(cc(c1O)C)C(=O)Nc2cc(c(c(c2)Br)O)Br", "keyword": "Transthyretin", "peptide_protein_sequence": "chain-ID A: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE; chain-ID B: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE", "uniprot_ac": "P02766", "protein_name": "Transthyretin", "r_value_free": "0.201", "mutation_s_field": "No", "ligand_mw": "415.08%%415.08", "pdb_id": "3ESP", "inchi_key": "HHFKUQZPNITQLU-UHFFFAOYSA-N%%HHFKUQZPNITQLU-UHFFFAOYSA-N", "ec_number": "", "pdb_classification": "HORMONE", "type": "Inhibitor complex", "author": "Johnson, S.M., Connelly, S., Wilson, I.A., Kelly, J.W.", "species": "Homo sapiens", "ligand_id": "DZ3%%DZ3", "method": "X-RAY DIFFRACTION", "ligand_name": "N-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylbenzamide%%N-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylbenzamide", "global_stoichiometry": "Homo 4-mer - A4 ", "resolution": "1.31", "ligand_formula": "C15 H13 Br2 N O3%%C15 H13 Br2 N O3", "length": "127", "ligstr": "DZ3:A:C15 H13 Br2 N O3:415.08:N-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylbenzamide:Cc1cc(cc(c1O)C)C(=O)Nc2cc(c(c(c2)Br)O)Br:InChI=1S/C15H13Br2NO3/c1-7-3-9(4-8(2)13(7)19)15(21)18-10-5-11(16)14(20)12(17)6-10/h3-6,19-20H,1-2H3,(H,18,21):HHFKUQZPNITQLU-UHFFFAOYSA-N;DZ3:B:C15 H13 Br2 N O3:415.08:N-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylbenzamide:Cc1cc(cc(c1O)C)C(=O)Nc2cc(c(c(c2)Br)O)Br:InChI=1S/C15H13Br2NO3/c1-7-3-9(4-8(2)13(7)19)15(21)18-10-5-11(16)14(20)12(17)6-10/h3-6,19-20H,1-2H3,(H,18,21):HHFKUQZPNITQLU-UHFFFAOYSA-N", "description": "Human transthyretin (TTR) complexed with N-(3,5-Dibromo-4-hydroxyphenyl)-3,5-dimethyl-4-hydroxybenzamide. Herein, they employ a suboptimal linker and an optimal aryl-X substructure to rank order the desirability of aryl-Z substructures--using a library of 56 N-(3,5-dibromo-4-hydroxyphenyl)benzamides. Coconsideration of amyloid inhibition potency and ex vivo plasma TTR binding selectivity data reveal that 2,6, 2,5, 2, 3,4,5, and 3,5 substituted aryls bearing small substituents generate the most potent and selective inhibitors, in descending order."}