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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 571.1
BDBM50436864

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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
Insulin receptor


(Homo sapiens (Human))
BDBM50436864
PNG
(CHEMBL2403832)
Show SMILES CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c(Cl)cn1
Show InChI InChI=1S/C30H39ClN4O3S/c1-19(2)38-28-16-23(22-11-13-35(6)14-12-22)21(5)15-27(28)34-30-17-26(24(31)18-32-30)33-25-9-7-8-10-29(25)39(36,37)20(3)4/h7-10,15-20,22H,11-14H2,1-6H3,(H2,32,33,34)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.92E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of TEL-fused insulin receptor (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay


J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436864
PNG
(CHEMBL2403832)
Show SMILES CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c(Cl)cn1
Show InChI InChI=1S/C30H39ClN4O3S/c1-19(2)38-28-16-23(22-11-13-35(6)14-12-22)21(5)15-27(28)34-30-17-26(24(31)18-32-30)33-25-9-7-8-10-29(25)39(36,37)20(3)4/h7-10,15-20,22H,11-14H2,1-6H3,(H2,32,33,34)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.24E+3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay


J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair