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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 = 'BDBM50526713'   
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))		BDBM50526713
PNG
(CHEMBL4461230)
Show SMILES CCCCCCCCCCCCCCCC(=O)OCC[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/C117H209N21O24S2/c1-13-16-18-20-22-24-26-28-30-32-34-36-38-56-98(143)161-66-60-82(162-99(144)57-39-37-35-33-31-29-27-25-23-21-19-17-14-2)74-164-75-84(122)103(145)134-95(72-139)113(155)128-88(54-44-48-64-120)106(148)126-86(52-42-46-62-118)104(146)125-87(53-43-47-63-119)105(147)127-89(55-45-49-65-121)107(149)135-96(73-140)114(156)132-93(69-77(6)7)111(153)131-92(68-76(4)5)110(152)129-91(61-67-163-12)108(150)133-94(70-81-71-124-85-51-41-40-50-83(81)85)112(154)137-101(79(10)15-3)115(157)138-102(80(11)141)116(158)130-90(58-59-97(123)142)109(151)136-100(78(8)9)117(159)160/h40-41,50-51,71,76-80,82,84,86-96,100-102,124,139-141H,13-39,42-49,52-70,72-75,118-122H2,1-12H3,(H2,123,142)(H,125,146)(H,126,148)(H,127,147)(H,128,155)(H,129,152)(H,130,158)(H,131,153)(H,132,156)(H,133,150)(H,134,145)(H,135,149)(H,136,151)(H,137,154)(H,138,157)(H,159,160)/t79-,80+,82+,84-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.609n/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