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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Toll-like receptor 2' and Ligand = 'BDBM50526709'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Toll-like receptor 2


(Homo sapiens (Human))		BDBM50526709
PNG
(CHEMBL4546202)
Show SMILES CCCCCCCCCCCCCCCC(=O)OCCC[C@H](CSC[C@H](N)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/C118H211N21O24S2/c1-13-16-18-20-22-24-26-28-30-32-34-36-38-58-99(144)162-67-50-51-83(163-100(145)59-39-37-35-33-31-29-27-25-23-21-19-17-14-2)75-165-76-85(123)104(146)135-96(73-140)114(156)129-89(56-44-48-65-121)107(149)127-87(54-42-46-63-119)105(147)126-88(55-43-47-64-120)106(148)128-90(57-45-49-66-122)108(150)136-97(74-141)115(157)133-94(70-78(6)7)112(154)132-93(69-77(4)5)111(153)130-92(62-68-164-12)109(151)134-95(71-82-72-125-86-53-41-40-52-84(82)86)113(155)138-102(80(10)15-3)116(158)139-103(81(11)142)117(159)131-91(60-61-98(124)143)110(152)137-101(79(8)9)118(160)161/h40-41,52-53,72,77-81,83,85,87-97,101-103,125,140-142H,13-39,42-51,54-71,73-76,119-123H2,1-12H3,(H2,124,143)(H,126,147)(H,127,149)(H,128,148)(H,129,156)(H,130,153)(H,131,159)(H,132,154)(H,133,157)(H,134,151)(H,135,146)(H,136,150)(H,137,152)(H,138,155)(H,139,158)(H,160,161)/t80-,81+,83+,85-,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 0.383n/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