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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'TRAF2 and NCK-interacting protein kinase (TNIK)' and Ligand = 'BDBM21'   
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
TRAF2 and NCK-interacting protein kinase (TNIK)


(Homo sapiens (Human))
BDBM21
PNG
(6-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(5-carboxypentyl)-...)
Show SMILES COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
Show InChI InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)
PDB

UniProtKB/SwissProt

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CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem
PCBioAssay
n/an/an/a 2.30E+3n/an/an/an/an/a



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q26Q1VMH
More data for this
Ligand-Target Pair
TRAF2 and NCK-interacting protein kinase (TNIK)


(Homo sapiens (Human))
BDBM21
PNG
(6-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(5-carboxypentyl)-...)
Show SMILES COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
Show InChI InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)
PDB

UniProtKB/SwissProt

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CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/an/a 2.30E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TNIK kinase domain


Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
TRAF2 and NCK-interacting protein kinase (TNIK)


(Homo sapiens (Human))
BDBM21
PNG
(6-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(5-carboxypentyl)-...)
Show SMILES COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
Show InChI InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
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CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/an/a 2.30E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for TNIK kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
TRAF2 and NCK-interacting protein kinase (TNIK)


(Homo sapiens (Human))
BDBM21
PNG
(6-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(5-carboxypentyl)-...)
Show SMILES COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
Show InChI InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/an/a 3.90E+3n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Average Binding Constant for TNIK; NA=Not Active at 10 uM


Nat Biotechnol 23: 329-36 (2005)


Article DOI: 10.1038/nbt1068
BindingDB Entry DOI: 10.7270/Q2V69J3T
More data for this
Ligand-Target Pair