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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 395.4
BDBM50099963
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 15 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
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50099963
PNG
(CHEMBL30432 | N*4*-(1-Benzyl-1H-indazol-5-yl)-N*6*...)
Show SMILES CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1
Show InChI InChI=1S/C23H21N7/c1-29(2)22-11-19-20(13-24-22)25-15-26-23(19)28-18-8-9-21-17(10-18)12-27-30(21)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,25,26,28)
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n/an/a 1n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of EGF receptor


Bioorg Med Chem Lett 11: 1401-5 (2001)


BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50099963
PNG
(CHEMBL30432 | N*4*-(1-Benzyl-1H-indazol-5-yl)-N*6*...)
Show SMILES CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1
Show InChI InChI=1S/C23H21N7/c1-29(2)22-11-19-20(13-24-22)25-15-26-23(19)28-18-8-9-21-17(10-18)12-27-30(21)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,25,26,28)
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PubMed
n/an/a 7n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Inhibition of EGFR intracellular domain (unknown origin) purified from a baculovirus expression system using Biotin-(amino hexonoic acid)-EEEEYFELVAK...


Eur J Med Chem 95: 76-95 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.029
BindingDB Entry DOI: 10.7270/Q2PR7XP6
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50099963
PNG
(CHEMBL30432 | N*4*-(1-Benzyl-1H-indazol-5-yl)-N*6*...)
Show SMILES CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1
Show InChI InChI=1S/C23H21N7/c1-29(2)22-11-19-20(13-24-22)25-15-26-23(19)28-18-8-9-21-17(10-18)12-27-30(21)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,25,26,28)
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n/an/a 16n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Inhibition of ErbB-2 intracellular domain (unknown origin) purified from a baculovirus expression system using Biotin-(amino hexonoic acid)-EEEEYFELV...


Eur J Med Chem 95: 76-95 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.029
BindingDB Entry DOI: 10.7270/Q2PR7XP6
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4


(Homo sapiens (Human))
BDBM50099963
PNG
(CHEMBL30432 | N*4*-(1-Benzyl-1H-indazol-5-yl)-N*6*...)
Show SMILES CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1
Show InChI InChI=1S/C23H21N7/c1-29(2)22-11-19-20(13-24-22)25-15-26-23(19)28-18-8-9-21-17(10-18)12-27-30(21)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,25,26,28)
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n/an/a 20n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of erbB4 receptor


Bioorg Med Chem Lett 11: 1401-5 (2001)


BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50099963
PNG
(CHEMBL30432 | N*4*-(1-Benzyl-1H-indazol-5-yl)-N*6*...)
Show SMILES CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1
Show InChI InChI=1S/C23H21N7/c1-29(2)22-11-19-20(13-24-22)25-15-26-23(19)28-18-8-9-21-17(10-18)12-27-30(21)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,25,26,28)
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n/an/a 70n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of erbB2 overexpressing BT 474 cell proliferation


Bioorg Med Chem Lett 11: 1401-5 (2001)


BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50099963
PNG
(CHEMBL30432 | N*4*-(1-Benzyl-1H-indazol-5-yl)-N*6*...)
Show SMILES CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1
Show InChI InChI=1S/C23H21N7/c1-29(2)22-11-19-20(13-24-22)25-15-26-23(19)28-18-8-9-21-17(10-18)12-27-30(21)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,25,26,28)
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n/an/a 97n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of erbB2 overexpressing HB4a.e5.2 cell proliferation


Bioorg Med Chem Lett 11: 1401-5 (2001)


BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50099963
PNG
(CHEMBL30432 | N*4*-(1-Benzyl-1H-indazol-5-yl)-N*6*...)
Show SMILES CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1
Show InChI InChI=1S/C23H21N7/c1-29(2)22-11-19-20(13-24-22)25-15-26-23(19)28-18-8-9-21-17(10-18)12-27-30(21)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,25,26,28)
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n/an/a 210n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of EGF receptor overexpressing HN5 cell proliferation


Bioorg Med Chem Lett 11: 1401-5 (2001)


BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Rattus norvegicus)
BDBM50099963
PNG
(CHEMBL30432 | N*4*-(1-Benzyl-1H-indazol-5-yl)-N*6*...)
Show SMILES CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1
Show InChI InChI=1S/C23H21N7/c1-29(2)22-11-19-20(13-24-22)25-15-26-23(19)28-18-8-9-21-17(10-18)12-27-30(21)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,25,26,28)
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n/an/a 390n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of erbB2 overexpressing Calu3 cell proliferation


Bioorg Med Chem Lett 11: 1401-5 (2001)


BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Rattus norvegicus)
BDBM50099963
PNG
(CHEMBL30432 | N*4*-(1-Benzyl-1H-indazol-5-yl)-N*6*...)
Show SMILES CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1
Show InChI InChI=1S/C23H21N7/c1-29(2)22-11-19-20(13-24-22)25-15-26-23(19)28-18-8-9-21-17(10-18)12-27-30(21)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,25,26,28)
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n/an/a 390n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of erbB2 overexpressing Calu3 cell proliferation


Bioorg Med Chem Lett 11: 1401-5 (2001)


BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50099963
PNG
(CHEMBL30432 | N*4*-(1-Benzyl-1H-indazol-5-yl)-N*6*...)
Show SMILES CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1
Show InChI InChI=1S/C23H21N7/c1-29(2)22-11-19-20(13-24-22)25-15-26-23(19)28-18-8-9-21-17(10-18)12-27-30(21)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,25,26,28)
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n/an/a>8.00E+3n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 1


Bioorg Med Chem Lett 11: 1401-5 (2001)


BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50099963
PNG
(CHEMBL30432 | N*4*-(1-Benzyl-1H-indazol-5-yl)-N*6*...)
Show SMILES CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1
Show InChI InChI=1S/C23H21N7/c1-29(2)22-11-19-20(13-24-22)25-15-26-23(19)28-18-8-9-21-17(10-18)12-27-30(21)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,25,26,28)
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n/an/a>8.00E+3n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 2


Bioorg Med Chem Lett 11: 1401-5 (2001)


BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1/2


(Homo sapiens (Human))
BDBM50099963
PNG
(CHEMBL30432 | N*4*-(1-Benzyl-1H-indazol-5-yl)-N*6*...)
Show SMILES CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1
Show InChI InChI=1S/C23H21N7/c1-29(2)22-11-19-20(13-24-22)25-15-26-23(19)28-18-8-9-21-17(10-18)12-27-30(21)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,25,26,28)
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n/an/a 9.70E+3n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of erbB2 overexpressing BT 474 cell proliferation


Bioorg Med Chem Lett 11: 1401-5 (2001)


BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50099963
PNG
(CHEMBL30432 | N*4*-(1-Benzyl-1H-indazol-5-yl)-N*6*...)
Show SMILES CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1
Show InChI InChI=1S/C23H21N7/c1-29(2)22-11-19-20(13-24-22)25-15-26-23(19)28-18-8-9-21-17(10-18)12-27-30(21)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,25,26,28)
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n/an/a 4.90E+4n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of Raf kinase


Bioorg Med Chem Lett 11: 1401-5 (2001)


BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50099963
PNG
(CHEMBL30432 | N*4*-(1-Benzyl-1H-indazol-5-yl)-N*6*...)
Show SMILES CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1
Show InChI InChI=1S/C23H21N7/c1-29(2)22-11-19-20(13-24-22)25-15-26-23(19)28-18-8-9-21-17(10-18)12-27-30(21)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,25,26,28)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of Src kinase


Bioorg Med Chem Lett 11: 1401-5 (2001)


BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Potassium channel subfamily K member 9


(Homo sapiens (Human))
BDBM50099963
PNG
(CHEMBL30432 | N*4*-(1-Benzyl-1H-indazol-5-yl)-N*6*...)
Show SMILES CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1
Show InChI InChI=1S/C23H21N7/c1-29(2)22-11-19-20(13-24-22)25-15-26-23(19)28-18-8-9-21-17(10-18)12-27-30(21)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,25,26,28)
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n/an/a 5.01E+4n/an/an/an/an/an/a



Universidad de Talca

Curated by ChEMBL


Assay Description
Inhibition of human TASK3 expressed in HEK293 cells by Ti+ flux assay


J Med Chem 62: 10044-10058 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00248
BindingDB Entry DOI: 10.7270/Q2TT4V7B
More data for this
Ligand-Target Pair