Reaction Details Report a problem with these data
Target
Toll-like receptor 4
Ligand
BDBM50443421
Substrate
n/a
Meas. Tech.
ChEMBL_1277125 (CHEMBL3088701)
IC50
16600±n/a nM
Citation
 Švajger, U; Brus, B; Turk, S; Sova, M; Hodnik, V; Anderluh, G; Gobec, S Novel toll-like receptor 4 (TLR4) antagonists identified by structure- and ligand-based virtual screening. Eur J Med Chem 70:393-9 (2013) [PubMed]  Article 
Target
Name:
Toll-like receptor 4
Synonyms:
TLR4 | TLR4-MD2 | TLR4_HUMAN
Type:
PROTEIN
Mol. Mass.:
95675.49
Organism:
Homo sapiens (Human)
Description:
ChEMBL_1436169
Residue:
839
Sequence:
MMSASRLAGTLIPAMAFLSCVRPESWEPCVEVVPNITYQCMELNFYKIPDNLPFSTKNLDLSFNPLRHLGSYSFFSFPELQVLDLSRCEIQTIEDGAYQSLSHLSTLILTGNPIQSLALGAFSGLSSLQKLVAVETNLASLENFPIGHLKTLKELNVAHNLIQSFKLPEYFSNLTNLEHLDLSSNKIQSIYCTDLRVLHQMPLLNLSLDLSLNPMNFIQPGAFKEIRLHKLTLRNNFDSLNVMKTCIQGLAGLEVHRLVLGEFRNEGNLEKFDKSALEGLCNLTIEEFRLAYLDYYLDDIIDLFNCLTNVSSFSLVSVTIERVKDFSYNFGWQHLELVNCKFGQFPTLKLKSLKRLTFTSNKGGNAFSEVDLPSLEFLDLSRNGLSFKGCCSQSDFGTTSLKYLDLSFNGVITMSSNFLGLEQLEHLDFQHSNLKQMSEFSVFLSLRNLIYLDISHTHTRVAFNGIFNGLSSLEVLKMAGNSFQENFLPDIFTELRNLTFLDLSQCQLEQLSPTAFNSLSSLQVLNMSHNNFFSLDTFPYKCLNSLQVLDYSLNHIMTSKKQELQHFPSSLAFLNLTQNDFACTCEHQSFLQWIKDQRQLLVEVERMECATPSDKQGMPVLSLNITCQMNKTIIGVSVLSVLVVSVVAVLVYKFYFHLMLLAGCIKYGRGENIYDAFVIYSSQDEDWVRNELVKNLEEGVPPFQLCLHYRDFIPGVAIAANIIHEGFHKSRKVIVVVSQHFIQSRWCIFEYEIAQTWQFLSSRAGIIFIVLQKVEKTLLRQQVELYRLLSRNTYLEWEDSVLGRHIFWRRLRKALLDGKSWNPEGTVGTGCNWQEATSI
  
Inhibitor
Name:
BDBM50443421
Synonyms:
CHEMBL3087263
Type:
Small organic molecule
Emp. Form.:
C19H16FN5O3
Mol. Mass.:
381.3604
SMILES:
COc1ccc(O)c(c1)C(=O)c1cnc(N=C(N)Nc2ccc(F)cc2)nc1 |w:15.15|
Structure:
Search PDB for entries with ligand similarity: