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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 590.1
BDBM50158376

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
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50158376
PNG
(CHEMBL3786002)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2cn(C)nc2S(=O)(=O)C(C)C(C)C)n1
Show InChI InChI=1S/C28H40ClN7O3S/c1-16(2)19(6)40(37,38)27-24(15-36(7)35-27)32-26-22(29)14-31-28(34-26)33-23-12-18(5)21(13-25(23)39-17(3)4)20-8-10-30-11-9-20/h12-17,19-20,30H,8-11H2,1-7H3,(H2,31,32,33,34)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.90E+3n/an/an/an/an/an/a



Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay


Bioorg Med Chem Lett 26: 1910-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.017
BindingDB Entry DOI: 10.7270/Q26M38QJ
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50158376
PNG
(CHEMBL3786002)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2cn(C)nc2S(=O)(=O)C(C)C(C)C)n1
Show InChI InChI=1S/C28H40ClN7O3S/c1-16(2)19(6)40(37,38)27-24(15-36(7)35-27)32-26-22(29)14-31-28(34-26)33-23-12-18(5)21(13-25(23)39-17(3)4)20-8-10-30-11-9-20/h12-17,19-20,30H,8-11H2,1-7H3,(H2,31,32,33,34)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.91E+3n/an/an/an/an/an/a



Beijing Pearl Biotech Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay


Bioorg Med Chem Lett 26: 1910-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.017
BindingDB Entry DOI: 10.7270/Q26M38QJ
More data for this
Ligand-Target Pair