BindingDB logo
myBDB logout

null

SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(O)=O)OC(=O)CCCCCCCCCCCCCCC

InChI Key: InChIKey=VMLMELWSMHBHPI-AZMOVEPTSA-N

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50526708   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Toll-like receptor 2


(Homo sapiens (Human))		BDBM50526708
PNG
(CHEMBL4552043)
Show SMILES CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(O)=O)OC(=O)CCCCCCCCCCCCCCC |r|
Show InChI InChI=1S/C118H209N21O25S2/c1-14-17-19-21-23-25-27-29-31-33-35-37-39-57-99(145)163-73-83(164-100(146)58-40-38-36-34-32-30-28-26-24-22-20-18-15-2)74-166-75-97(125-81(12)143)115(158)136-95(71-140)113(156)129-88(55-45-49-64-121)106(149)127-86(53-43-47-62-119)104(147)126-87(54-44-48-63-120)105(148)128-89(56-46-50-65-122)107(150)135-96(72-141)114(157)133-93(68-77(6)7)111(154)132-92(67-76(4)5)110(153)130-91(61-66-165-13)108(151)134-94(69-82-70-124-85-52-42-41-51-84(82)85)112(155)138-102(79(10)16-3)116(159)139-103(80(11)142)117(160)131-90(59-60-98(123)144)109(152)137-101(78(8)9)118(161)162/h41-42,51-52,70,76-80,83,86-97,101-103,124,140-142H,14-40,43-50,53-69,71-75,119-122H2,1-13H3,(H2,123,144)(H,125,143)(H,126,147)(H,127,149)(H,128,148)(H,129,156)(H,130,153)(H,131,160)(H,132,154)(H,133,157)(H,134,151)(H,135,150)(H,136,158)(H,137,152)(H,138,155)(H,139,159)(H,161,162)/t79-,80+,83+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,101-,102-,103-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.281n/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Agonist activity at human TLR2 expressed in HEK-Blue cells co-expressing NF-kappaB-SEAP reporter gene measured after 16 hrs by SEAP reporter gene ass...

J Med Chem 63: 2282-2291 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01044
BindingDB Entry DOI: 10.7270/Q2NV9NPC
More data for this
Ligand-Target Pair