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BDBM50302042 4-(4-methyl-1H-indol-5-ylamino)-5-(5-((4-methylpiperazin-1-yl)methyl)benzofuran-2-yl)nicotinonitrile::CHEMBL571581

SMILES: CN1CCN(Cc2ccc3oc(cc3c2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1

InChI Key: InChIKey=DZIUPOCVDSYPSY-UHFFFAOYSA-N

Data: 18 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 18 hits for monomerid = 50302042   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Protein kinase C, eta


(Homo sapiens (Human))
BDBM50302042
PNG
(4-(4-methyl-1H-indol-5-ylamino)-5-(5-((4-methylpip...)
Show SMILES CN1CCN(Cc2ccc3oc(cc3c2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
Show InChI InChI=1S/C29H28N6O/c1-19-23-7-8-32-26(23)5-4-25(19)33-29-22(15-30)16-31-17-24(29)28-14-21-13-20(3-6-27(21)36-28)18-35-11-9-34(2)10-12-35/h3-8,13-14,16-17,32H,9-12,18H2,1-2H3,(H,31,33)
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n/an/a 33n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PKCeta by IMAP fluorescence polarization technology


Bioorg Med Chem Lett 19: 5799-802 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.113
BindingDB Entry DOI: 10.7270/Q2QR4Z2Q
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (Human))
BDBM50302042
PNG
(4-(4-methyl-1H-indol-5-ylamino)-5-(5-((4-methylpip...)
Show SMILES CN1CCN(Cc2ccc3oc(cc3c2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
Show InChI InChI=1S/C29H28N6O/c1-19-23-7-8-32-26(23)5-4-25(19)33-29-22(15-30)16-31-17-24(29)28-14-21-13-20(3-6-27(21)36-28)18-35-11-9-34(2)10-12-35/h3-8,13-14,16-17,32H,9-12,18H2,1-2H3,(H,31,33)
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n/an/a 260n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Lck


Bioorg Med Chem Lett 19: 5799-802 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.113
BindingDB Entry DOI: 10.7270/Q2QR4Z2Q
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Mus musculus)
BDBM50302042
PNG
(4-(4-methyl-1H-indol-5-ylamino)-5-(5-((4-methylpip...)
Show SMILES CN1CCN(Cc2ccc3oc(cc3c2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
Show InChI InChI=1S/C29H28N6O/c1-19-23-7-8-32-26(23)5-4-25(19)33-29-22(15-30)16-31-17-24(29)28-14-21-13-20(3-6-27(21)36-28)18-35-11-9-34(2)10-12-35/h3-8,13-14,16-17,32H,9-12,18H2,1-2H3,(H,31,33)
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n/an/a 21n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PKCtheta in C57BL/6 mouse T cells assessed as inhibition of anti-CD3 and anti-CD28-induced IL2 production after 20 to 24 hrs by ELISA


Bioorg Med Chem Lett 19: 5799-802 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.113
BindingDB Entry DOI: 10.7270/Q2QR4Z2Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50302042
PNG
(4-(4-methyl-1H-indol-5-ylamino)-5-(5-((4-methylpip...)
Show SMILES CN1CCN(Cc2ccc3oc(cc3c2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
Show InChI InChI=1S/C29H28N6O/c1-19-23-7-8-32-26(23)5-4-25(19)33-29-22(15-30)16-31-17-24(29)28-14-21-13-20(3-6-27(21)36-28)18-35-11-9-34(2)10-12-35/h3-8,13-14,16-17,32H,9-12,18H2,1-2H3,(H,31,33)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 19: 5799-802 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.113
BindingDB Entry DOI: 10.7270/Q2QR4Z2Q
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50302042
PNG
(4-(4-methyl-1H-indol-5-ylamino)-5-(5-((4-methylpip...)
Show SMILES CN1CCN(Cc2ccc3oc(cc3c2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
Show InChI InChI=1S/C29H28N6O/c1-19-23-7-8-32-26(23)5-4-25(19)33-29-22(15-30)16-31-17-24(29)28-14-21-13-20(3-6-27(21)36-28)18-35-11-9-34(2)10-12-35/h3-8,13-14,16-17,32H,9-12,18H2,1-2H3,(H,31,33)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 19: 5799-802 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.113
BindingDB Entry DOI: 10.7270/Q2QR4Z2Q
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50302042
PNG
(4-(4-methyl-1H-indol-5-ylamino)-5-(5-((4-methylpip...)
Show SMILES CN1CCN(Cc2ccc3oc(cc3c2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
Show InChI InChI=1S/C29H28N6O/c1-19-23-7-8-32-26(23)5-4-25(19)33-29-22(15-30)16-31-17-24(29)28-14-21-13-20(3-6-27(21)36-28)18-35-11-9-34(2)10-12-35/h3-8,13-14,16-17,32H,9-12,18H2,1-2H3,(H,31,33)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 19: 5799-802 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.113
BindingDB Entry DOI: 10.7270/Q2QR4Z2Q
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50302042
PNG
(4-(4-methyl-1H-indol-5-ylamino)-5-(5-((4-methylpip...)
Show SMILES CN1CCN(Cc2ccc3oc(cc3c2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
Show InChI InChI=1S/C29H28N6O/c1-19-23-7-8-32-26(23)5-4-25(19)33-29-22(15-30)16-31-17-24(29)28-14-21-13-20(3-6-27(21)36-28)18-35-11-9-34(2)10-12-35/h3-8,13-14,16-17,32H,9-12,18H2,1-2H3,(H,31,33)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 19: 5799-802 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.113
BindingDB Entry DOI: 10.7270/Q2QR4Z2Q
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50302042
PNG
(4-(4-methyl-1H-indol-5-ylamino)-5-(5-((4-methylpip...)
Show SMILES CN1CCN(Cc2ccc3oc(cc3c2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
Show InChI InChI=1S/C29H28N6O/c1-19-23-7-8-32-26(23)5-4-25(19)33-29-22(15-30)16-31-17-24(29)28-14-21-13-20(3-6-27(21)36-28)18-35-11-9-34(2)10-12-35/h3-8,13-14,16-17,32H,9-12,18H2,1-2H3,(H,31,33)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 19: 5799-802 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.113
BindingDB Entry DOI: 10.7270/Q2QR4Z2Q
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50302042
PNG
(4-(4-methyl-1H-indol-5-ylamino)-5-(5-((4-methylpip...)
Show SMILES CN1CCN(Cc2ccc3oc(cc3c2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
Show InChI InChI=1S/C29H28N6O/c1-19-23-7-8-32-26(23)5-4-25(19)33-29-22(15-30)16-31-17-24(29)28-14-21-13-20(3-6-27(21)36-28)18-35-11-9-34(2)10-12-35/h3-8,13-14,16-17,32H,9-12,18H2,1-2H3,(H,31,33)
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n/an/a 0.280n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human PKCtheta by IMAP fluorescence polarization technology


Bioorg Med Chem Lett 19: 5799-802 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.113
BindingDB Entry DOI: 10.7270/Q2QR4Z2Q
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Homo sapiens (Human))
BDBM50302042
PNG
(4-(4-methyl-1H-indol-5-ylamino)-5-(5-((4-methylpip...)
Show SMILES CN1CCN(Cc2ccc3oc(cc3c2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
Show InChI InChI=1S/C29H28N6O/c1-19-23-7-8-32-26(23)5-4-25(19)33-29-22(15-30)16-31-17-24(29)28-14-21-13-20(3-6-27(21)36-28)18-35-11-9-34(2)10-12-35/h3-8,13-14,16-17,32H,9-12,18H2,1-2H3,(H,31,33)
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n/an/a 17n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PKCdelta by IMAP fluorescence polarization technology


Bioorg Med Chem Lett 19: 5799-802 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.113
BindingDB Entry DOI: 10.7270/Q2QR4Z2Q
More data for this
Ligand-Target Pair
PKC alpha and beta-2


(Homo sapiens (Human))
BDBM50302042
PNG
(4-(4-methyl-1H-indol-5-ylamino)-5-(5-((4-methylpip...)
Show SMILES CN1CCN(Cc2ccc3oc(cc3c2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
Show InChI InChI=1S/C29H28N6O/c1-19-23-7-8-32-26(23)5-4-25(19)33-29-22(15-30)16-31-17-24(29)28-14-21-13-20(3-6-27(21)36-28)18-35-11-9-34(2)10-12-35/h3-8,13-14,16-17,32H,9-12,18H2,1-2H3,(H,31,33)
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n/an/a 800n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PKCbeta by IMAP fluorescence polarization technology


Bioorg Med Chem Lett 19: 5799-802 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.113
BindingDB Entry DOI: 10.7270/Q2QR4Z2Q
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (Human))
BDBM50302042
PNG
(4-(4-methyl-1H-indol-5-ylamino)-5-(5-((4-methylpip...)
Show SMILES CN1CCN(Cc2ccc3oc(cc3c2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
Show InChI InChI=1S/C29H28N6O/c1-19-23-7-8-32-26(23)5-4-25(19)33-29-22(15-30)16-31-17-24(29)28-14-21-13-20(3-6-27(21)36-28)18-35-11-9-34(2)10-12-35/h3-8,13-14,16-17,32H,9-12,18H2,1-2H3,(H,31,33)
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n/an/a 2.5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PKCepsilon by IMAP fluorescence polarization technology


Bioorg Med Chem Lett 19: 5799-802 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.113
BindingDB Entry DOI: 10.7270/Q2QR4Z2Q
More data for this
Ligand-Target Pair
Protein kinase C (PKC)


(Homo sapiens (Human))
BDBM50302042
PNG
(4-(4-methyl-1H-indol-5-ylamino)-5-(5-((4-methylpip...)
Show SMILES CN1CCN(Cc2ccc3oc(cc3c2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
Show InChI InChI=1S/C29H28N6O/c1-19-23-7-8-32-26(23)5-4-25(19)33-29-22(15-30)16-31-17-24(29)28-14-21-13-20(3-6-27(21)36-28)18-35-11-9-34(2)10-12-35/h3-8,13-14,16-17,32H,9-12,18H2,1-2H3,(H,31,33)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PKCzeta by IMAP fluorescence polarization technology


Bioorg Med Chem Lett 19: 5799-802 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.113
BindingDB Entry DOI: 10.7270/Q2QR4Z2Q
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50302042
PNG
(4-(4-methyl-1H-indol-5-ylamino)-5-(5-((4-methylpip...)
Show SMILES CN1CCN(Cc2ccc3oc(cc3c2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
Show InChI InChI=1S/C29H28N6O/c1-19-23-7-8-32-26(23)5-4-25(19)33-29-22(15-30)16-31-17-24(29)28-14-21-13-20(3-6-27(21)36-28)18-35-11-9-34(2)10-12-35/h3-8,13-14,16-17,32H,9-12,18H2,1-2H3,(H,31,33)
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n/an/a>9.00E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of MK2


Bioorg Med Chem Lett 19: 5799-802 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.113
BindingDB Entry DOI: 10.7270/Q2QR4Z2Q
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50302042
PNG
(4-(4-methyl-1H-indol-5-ylamino)-5-(5-((4-methylpip...)
Show SMILES CN1CCN(Cc2ccc3oc(cc3c2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
Show InChI InChI=1S/C29H28N6O/c1-19-23-7-8-32-26(23)5-4-25(19)33-29-22(15-30)16-31-17-24(29)28-14-21-13-20(3-6-27(21)36-28)18-35-11-9-34(2)10-12-35/h3-8,13-14,16-17,32H,9-12,18H2,1-2H3,(H,31,33)
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n/an/a>9.00E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of ROCK1


Bioorg Med Chem Lett 19: 5799-802 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.113
BindingDB Entry DOI: 10.7270/Q2QR4Z2Q
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50302042
PNG
(4-(4-methyl-1H-indol-5-ylamino)-5-(5-((4-methylpip...)
Show SMILES CN1CCN(Cc2ccc3oc(cc3c2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
Show InChI InChI=1S/C29H28N6O/c1-19-23-7-8-32-26(23)5-4-25(19)33-29-22(15-30)16-31-17-24(29)28-14-21-13-20(3-6-27(21)36-28)18-35-11-9-34(2)10-12-35/h3-8,13-14,16-17,32H,9-12,18H2,1-2H3,(H,31,33)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 19: 5799-802 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.113
BindingDB Entry DOI: 10.7270/Q2QR4Z2Q
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lyn


(Homo sapiens (Human))
BDBM50302042
PNG
(4-(4-methyl-1H-indol-5-ylamino)-5-(5-((4-methylpip...)
Show SMILES CN1CCN(Cc2ccc3oc(cc3c2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
Show InChI InChI=1S/C29H28N6O/c1-19-23-7-8-32-26(23)5-4-25(19)33-29-22(15-30)16-31-17-24(29)28-14-21-13-20(3-6-27(21)36-28)18-35-11-9-34(2)10-12-35/h3-8,13-14,16-17,32H,9-12,18H2,1-2H3,(H,31,33)
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n/an/a 730n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Lyn


Bioorg Med Chem Lett 19: 5799-802 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.113
BindingDB Entry DOI: 10.7270/Q2QR4Z2Q
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50302042
PNG
(4-(4-methyl-1H-indol-5-ylamino)-5-(5-((4-methylpip...)
Show SMILES CN1CCN(Cc2ccc3oc(cc3c2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
Show InChI InChI=1S/C29H28N6O/c1-19-23-7-8-32-26(23)5-4-25(19)33-29-22(15-30)16-31-17-24(29)28-14-21-13-20(3-6-27(21)36-28)18-35-11-9-34(2)10-12-35/h3-8,13-14,16-17,32H,9-12,18H2,1-2H3,(H,31,33)
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PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 19: 5799-802 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.113
BindingDB Entry DOI: 10.7270/Q2QR4Z2Q
More data for this
Ligand-Target Pair