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Compile Data Set for Download or QSAR

Found 4 hits with Last Name = 'aggarwal' and Initial = 'v'   
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
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50051115
PNG
(CHEMBL3318173)
Show SMILES COc1cccc(c1)C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)C[C@@H](OC(=O)C=C(C)C)[C@@]4(CC[C@@]32C)C(O)=O)C1(C)C
Show InChI InChI=1S/C43H60O7/c1-26(2)22-35(44)49-34-25-38(3,4)24-30-29-14-15-32-40(7)18-17-33(50-36(45)27-12-11-13-28(23-27)48-10)39(5,6)31(40)16-19-42(32,9)41(29,8)20-21-43(30,34)37(46)47/h11-14,22-23,30-34H,15-21,24-25H2,1-10H3,(H,46,47)/t30-,31-,32+,33-,34+,40-,41+,42+,43-/m0/s1
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n/an/a 1.36E+3n/an/an/an/an/an/a



Jaypee University of Information Technology

Curated by ChEMBL


Assay Description
Inhibition of phosphorylation of human recombinant Flag-tagged IKKbeta expressed in Sf21 cells after 1 hr by Kinase-Glo luminescent kinase assay


Bioorg Med Chem Lett 24: 3814-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.068
BindingDB Entry DOI: 10.7270/Q2P270SG
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50051114
PNG
(CHEMBL3318175)
Show SMILES CC(C)=CC(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccc(Cl)cc6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(O)=O
Show InChI InChI=1S/C42H57ClO6/c1-25(2)22-34(44)48-33-24-37(3,4)23-29-28-14-15-31-39(7)18-17-32(49-35(45)26-10-12-27(43)13-11-26)38(5,6)30(39)16-19-41(31,9)40(28,8)20-21-42(29,33)36(46)47/h10-14,22,29-33H,15-21,23-24H2,1-9H3,(H,46,47)/t29-,30-,31+,32-,33+,39-,40+,41+,42-/m0/s1
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n/an/a 1.54E+3n/an/an/an/an/an/a



Jaypee University of Information Technology

Curated by ChEMBL


Assay Description
Inhibition of phosphorylation of human recombinant Flag-tagged IKKbeta expressed in Sf21 cells after 1 hr by Kinase-Glo luminescent kinase assay


Bioorg Med Chem Lett 24: 3814-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.068
BindingDB Entry DOI: 10.7270/Q2P270SG
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50447844
PNG
(CHEMBL3114511)
Show SMILES C\C=C(/C)C(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(O)=O
Show InChI InChI=1S/C35H54O5/c1-10-21(2)28(37)40-27-20-30(3,4)19-23-22-11-12-25-32(7)15-14-26(36)31(5,6)24(32)13-16-34(25,9)33(22,8)17-18-35(23,27)29(38)39/h10-11,23-27,36H,12-20H2,1-9H3,(H,38,39)/b21-10+/t23-,24-,25+,26-,27+,32-,33+,34+,35-/m0/s1
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Article
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n/an/a 2.62E+3n/an/an/an/an/an/a



Jaypee University of Information Technology

Curated by ChEMBL


Assay Description
Inhibition of phosphorylation of human recombinant Flag-tagged IKKbeta expressed in Sf21 cells after 1 hr by Kinase-Glo luminescent kinase assay


Bioorg Med Chem Lett 24: 3814-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.068
BindingDB Entry DOI: 10.7270/Q2P270SG
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50447843
PNG
(Reduced Lantadene B)
Show SMILES CC(C)=CC(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(O)=O
Show InChI InChI=1S/C35H54O5/c1-21(2)18-28(37)40-27-20-30(3,4)19-23-22-10-11-25-32(7)14-13-26(36)31(5,6)24(32)12-15-34(25,9)33(22,8)16-17-35(23,27)29(38)39/h10,18,23-27,36H,11-17,19-20H2,1-9H3,(H,38,39)/t23-,24-,25+,26-,27+,32-,33+,34+,35-/m0/s1
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Article
PubMed
n/an/a 4.24E+3n/an/an/an/an/an/a



Jaypee University of Information Technology

Curated by ChEMBL


Assay Description
Inhibition of phosphorylation of human recombinant Flag-tagged IKKbeta expressed in Sf21 cells after 1 hr by Kinase-Glo luminescent kinase assay


Bioorg Med Chem Lett 24: 3814-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.068
BindingDB Entry DOI: 10.7270/Q2P270SG
More data for this
Ligand-Target Pair