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PDB code 4JOA

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data   
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

  (340/343 > 99%)
(Homo sapiens (Human))
BDBM50439154
PNG
(CHEMBL2418761)
Show SMILES Cn1cc(cn1)-c1cnc2[nH]cc(-c3cnn(Cc4cc(F)ccc4F)c3)c2c1
Show InChI InChI=1S/C21H16F2N6/c1-28-10-15(7-26-28)13-5-18-19(9-25-21(18)24-6-13)16-8-27-29(12-16)11-14-4-17(22)2-3-20(14)23/h2-10,12H,11H2,1H3,(H,24,25)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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CHEMBL
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PC cid
PC sid
PDB
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PDB
Article
PubMed
n/an/a 29n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of wild type human recombinant ALK after 30 mins by TR-FRET assay


Bioorg Med Chem Lett 23: 4911-8 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ALK tyrosine kinase receptor

  (340/343 > 99%)
(Homo sapiens (Human))
BDBM50439154
PNG
(CHEMBL2418761)
Show SMILES Cn1cc(cn1)-c1cnc2[nH]cc(-c3cnn(Cc4cc(F)ccc4F)c3)c2c1
Show InChI InChI=1S/C21H16F2N6/c1-28-10-15(7-26-28)13-5-18-19(9-25-21(18)24-6-13)16-8-27-29(12-16)11-14-4-17(22)2-3-20(14)23/h2-10,12H,11H2,1H3,(H,24,25)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 900n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK in human KARPAS299 cells assessed as phosphorylated ALK level after 6 hrs by Western blotting analysis


Bioorg Med Chem Lett 23: 4911-8 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ALK tyrosine kinase receptor

  (340/343 > 99%)
(Homo sapiens (Human))
BDBM50439154
PNG
(CHEMBL2418761)
Show SMILES Cn1cc(cn1)-c1cnc2[nH]cc(-c3cnn(Cc4cc(F)ccc4F)c3)c2c1
Show InChI InChI=1S/C21H16F2N6/c1-28-10-15(7-26-28)13-5-18-19(9-25-21(18)24-6-13)16-8-27-29(12-16)11-14-4-17(22)2-3-20(14)23/h2-10,12H,11H2,1H3,(H,24,25)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 1.59E+3n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK in human KARPAS299 cells assessed as phosphorylated Stat3 level after 6 hrs by Western blotting analysis


Bioorg Med Chem Lett 23: 4911-8 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output