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Target
Toll-like receptor 4/MD-2
Ligand
BDBM50271262
Substrate
n/a
Meas. Tech.
ChEMBL_1710855 (CHEMBL4120904)
Kd
5950±n/a nM
Citation
 VanPatten, S; Al-Abed, Y High Mobility Group Box-1 (HMGb1): Current Wisdom and Advancement as a Potential Drug Target. J Med Chem 61:5093-5107 (2018) [PubMed]  Article 
Target
Name:
Toll-like receptor 4/MD-2
Synonyms:
Lymphocyte antigen 96/Toll-like receptor 4
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of ChEMBL is 2147108
Components:
This complex has 2 components.
Component 1
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
  
Component 2
Name:
Lymphocyte antigen 96
Synonyms:
ESOP-1 | ESOP1 | ESOP1 | LY96 | LY96_HUMAN | Ly-96 | Lymphocyte antigen 96 | MD2 | Protein MD-2 | TLR4-MD2
Type:
PROTEIN
Mol. Mass.:
18551.39
Organism:
Homo sapiens (Human)
Description:
ChEMBL_107939
Residue:
160
Sequence:
MLPFLFFSTLFSSIFTEAQKQYWVCNSSDASISYTYCDKMQYPISINVNPCIELKRSKGLLHIFYIPRRDLKQLYFNLYITVNTMNLPKRKEVICRGSDDDYSFCRALKGETVNTTISFSFKGIKFSKGKYKCVVEAISGSPEEMLFCLEFVILHQPNSN
  
Inhibitor
Name:
BDBM50271262
Synonyms:
CHEMBL4125967
Type:
Small organic molecule
Emp. Form.:
C96H135N27O23S4
Mol. Mass.:
2163.526
SMILES:
CSCC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(O)=O |r|
Structure:
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