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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Kelch-like ECH-associated protein 1' and Ligand = 'BDBM50462207'   
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
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50462207
PNG
(CHEMBL4238711)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CSc2c(F)c(F)c(SC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(O)=O)NC1=O)[C@@H](C)O)C(N)=O)c(F)c2F)NC(C)=O |r|
Show InChI InChI=1S/C54H69F4N11O18S2/c1-23(2)17-29-49(82)66-31(19-38(77)78)54(87)69-16-8-11-34(69)52(85)63-28(13-15-37(75)76)48(81)68-43(24(3)70)53(86)60-20-35(72)62-27(12-14-36(73)74)47(80)65-30(18-26-9-6-5-7-10-26)50(83)67-32(46(59)79)21-88-44-39(55)41(57)45(42(58)40(44)56)89-22-33(51(84)64-29)61-25(4)71/h5-7,9-10,23-24,27-34,43,70H,8,11-22H2,1-4H3,(H2,59,79)(H,60,86)(H,61,71)(H,62,72)(H,63,85)(H,64,84)(H,65,80)(H,66,82)(H,67,83)(H,68,81)(H,73,74)(H,75,76)(H,77,78)/t24-,27+,28+,29+,30+,31+,32+,33+,34+,43+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 62n/an/an/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Displacement of F-14 from Keap1 Kelch domain (unknown origin) expressed in Escherichia coli BL21 (DE3) after 15 mins by fluorescence polarization ass...

Bioorg Med Chem Lett 28: 2728-2731 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.003
BindingDB Entry DOI: 10.7270/Q2QC065N
More data for this
Ligand-Target Pair