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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 464.9
BDBM50184473

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

Found 4 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-like growth factor 1 receptor


(Homo sapiens (Human))
BDBM50184473
PNG
(CHEMBL3823929)
Show SMILES CC(=O)N1CCC(CC1)n1nc(C)c(Nc2ncc(Cl)c(n2)-c2cnc3ccccn23)c1C
Show InChI InChI=1S/C23H25ClN8O/c1-14-21(15(2)32(29-14)17-7-10-30(11-8-17)16(3)33)27-23-26-12-18(24)22(28-23)19-13-25-20-6-4-5-9-31(19)20/h4-6,9,12-13,17H,7-8,10-11H2,1-3H3,(H,26,27,28)
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n/an/a 49n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human IGF-1R using fluorescent labeled FL-KKSRGDYMTMQIG-CONH2 as substrate after 1 hr 50 mins


J Med Chem 59: 4859-66 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00203
BindingDB Entry DOI: 10.7270/Q2KS6TG9
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Homo sapiens (Human))
BDBM50184473
PNG
(CHEMBL3823929)
Show SMILES CC(=O)N1CCC(CC1)n1nc(C)c(Nc2ncc(Cl)c(n2)-c2cnc3ccccn23)c1C
Show InChI InChI=1S/C23H25ClN8O/c1-14-21(15(2)32(29-14)17-7-10-30(11-8-17)16(3)33)27-23-26-12-18(24)22(28-23)19-13-25-20-6-4-5-9-31(19)20/h4-6,9,12-13,17H,7-8,10-11H2,1-3H3,(H,26,27,28)
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n/an/a 110n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of IGF1-induced human IGF1R autophosphorylation expressed in IGF-1R knock-out mouse fibroblasts


J Med Chem 59: 4859-66 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00203
BindingDB Entry DOI: 10.7270/Q2KS6TG9
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50184473
PNG
(CHEMBL3823929)
Show SMILES CC(=O)N1CCC(CC1)n1nc(C)c(Nc2ncc(Cl)c(n2)-c2cnc3ccccn23)c1C
Show InChI InChI=1S/C23H25ClN8O/c1-14-21(15(2)32(29-14)17-7-10-30(11-8-17)16(3)33)27-23-26-12-18(24)22(28-23)19-13-25-20-6-4-5-9-31(19)20/h4-6,9,12-13,17H,7-8,10-11H2,1-3H3,(H,26,27,28)
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n/an/a 1.68E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CDK2 (unknown origin)


J Med Chem 59: 4859-66 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00203
BindingDB Entry DOI: 10.7270/Q2KS6TG9
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50184473
PNG
(CHEMBL3823929)
Show SMILES CC(=O)N1CCC(CC1)n1nc(C)c(Nc2ncc(Cl)c(n2)-c2cnc3ccccn23)c1C
Show InChI InChI=1S/C23H25ClN8O/c1-14-21(15(2)32(29-14)17-7-10-30(11-8-17)16(3)33)27-23-26-12-18(24)22(28-23)19-13-25-20-6-4-5-9-31(19)20/h4-6,9,12-13,17H,7-8,10-11H2,1-3H3,(H,26,27,28)
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n/an/a 2.70E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHOK1 cells after 6 mins by electrophysiology assay


J Med Chem 59: 4859-66 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00203
BindingDB Entry DOI: 10.7270/Q2KS6TG9
More data for this
Ligand-Target Pair