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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 493.9
BDBM291962

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

Found 3 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))
BDBM291962
PNG
(US10100019, Example 32)
Show SMILES COc1ccc(CCN)cc1Nc1ncc(Cl)c(Nc2ccc(F)cc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C22H25ClFN5O3S/c1-13(2)33(30,31)20-11-15(24)5-6-17(20)27-21-16(23)12-26-22(29-21)28-18-10-14(8-9-25)4-7-19(18)32-3/h4-7,10-13H,8-9,25H2,1-3H3,(H2,26,27,28,29)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 30n/an/an/an/an/a25



Korea Research Institute of Chemical Technology

US Patent


Assay Description
The following experiment was performed in order to measure the activity of the N2-(2-methoxyphenyl)pyrimidine derivative represented by formula 1 of ...


US Patent US10100019 (2018)


BindingDB Entry DOI: 10.7270/Q2125VPT
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM291962
PNG
(US10100019, Example 32)
Show SMILES COc1ccc(CCN)cc1Nc1ncc(Cl)c(Nc2ccc(F)cc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C22H25ClFN5O3S/c1-13(2)33(30,31)20-11-15(24)5-6-17(20)27-21-16(23)12-26-22(29-21)28-18-10-14(8-9-25)4-7-19(18)32-3/h4-7,10-13H,8-9,25H2,1-3H3,(H2,26,27,28,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 70n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

US Patent


Assay Description
To measure the activity of the N2-(2-methoxyphenyl)pyrimidine derivative represented by formula 1 of the present invention to inhibit anaplastic lymp...


US Patent US10100019 (2018)


BindingDB Entry DOI: 10.7270/Q2125VPT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor [L1196M]


(Homo sapiens (Human))
BDBM291962
PNG
(US10100019, Example 32)
Show SMILES COc1ccc(CCN)cc1Nc1ncc(Cl)c(Nc2ccc(F)cc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C22H25ClFN5O3S/c1-13(2)33(30,31)20-11-15(24)5-6-17(20)27-21-16(23)12-26-22(29-21)28-18-10-14(8-9-25)4-7-19(18)32-3/h4-7,10-13H,8-9,25H2,1-3H3,(H2,26,27,28,29)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 110n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

US Patent


Assay Description
To measure the activity of the N2-(2-methoxyphenyl)pyrimidine derivative represented by formula 1 of the present invention to inhibit anaplastic lymp...


US Patent US10100019 (2018)


BindingDB Entry DOI: 10.7270/Q2125VPT
More data for this
Ligand-Target Pair