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SMILES: CCN1CCC(CC1)Nc1ccc2NC(=O)C(=C(c3nc4ccc(OC)cc4[nH]3)c3ccccc3)c2c1

InChI Key: InChIKey=LETIJBVXDGOQFG-UHFFFAOYSA-N

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 8 hits for monomerid = 50420997   
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
Ephrin type-B receptor 4


(Homo sapiens (Human))
BDBM50420997
PNG
(CHEMBL2086751)
Show SMILES CCN1CCC(CC1)Nc1ccc2NC(=O)C(=C(c3nc4ccc(OC)cc4[nH]3)c3ccccc3)c2c1 |w:17.18|
Show InChI InChI=1S/C30H31N5O2/c1-3-35-15-13-20(14-16-35)31-21-9-11-24-23(17-21)28(30(36)34-24)27(19-7-5-4-6-8-19)29-32-25-12-10-22(37-2)18-26(25)33-29/h4-12,17-18,20,31H,3,13-16H2,1-2H3,(H,32,33)(H,34,36)
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n/an/a 765n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of EphB4


Bioorg Med Chem Lett 22: 4979-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.029
BindingDB Entry DOI: 10.7270/Q2XG9SD4
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50420997
PNG
(CHEMBL2086751)
Show SMILES CCN1CCC(CC1)Nc1ccc2NC(=O)C(=C(c3nc4ccc(OC)cc4[nH]3)c3ccccc3)c2c1 |w:17.18|
Show InChI InChI=1S/C30H31N5O2/c1-3-35-15-13-20(14-16-35)31-21-9-11-24-23(17-21)28(30(36)34-24)27(19-7-5-4-6-8-19)29-32-25-12-10-22(37-2)18-26(25)33-29/h4-12,17-18,20,31H,3,13-16H2,1-2H3,(H,32,33)(H,34,36)
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n/an/a 10n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged KDR after 4 hrs by luciferase-luciferin coupled chemiluminescence assay


Bioorg Med Chem Lett 22: 4979-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.029
BindingDB Entry DOI: 10.7270/Q2XG9SD4
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50420997
PNG
(CHEMBL2086751)
Show SMILES CCN1CCC(CC1)Nc1ccc2NC(=O)C(=C(c3nc4ccc(OC)cc4[nH]3)c3ccccc3)c2c1 |w:17.18|
Show InChI InChI=1S/C30H31N5O2/c1-3-35-15-13-20(14-16-35)31-21-9-11-24-23(17-21)28(30(36)34-24)27(19-7-5-4-6-8-19)29-32-25-12-10-22(37-2)18-26(25)33-29/h4-12,17-18,20,31H,3,13-16H2,1-2H3,(H,32,33)(H,34,36)
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n/an/a 5.60E+3n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 22: 4979-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.029
BindingDB Entry DOI: 10.7270/Q2XG9SD4
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50420997
PNG
(CHEMBL2086751)
Show SMILES CCN1CCC(CC1)Nc1ccc2NC(=O)C(=C(c3nc4ccc(OC)cc4[nH]3)c3ccccc3)c2c1 |w:17.18|
Show InChI InChI=1S/C30H31N5O2/c1-3-35-15-13-20(14-16-35)31-21-9-11-24-23(17-21)28(30(36)34-24)27(19-7-5-4-6-8-19)29-32-25-12-10-22(37-2)18-26(25)33-29/h4-12,17-18,20,31H,3,13-16H2,1-2H3,(H,32,33)(H,34,36)
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n/an/a 41n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of FGFR1 in human SK-N-MC cells assessed as inhibition of FGF-induced ERK phosphorylation incubated for 1 hr prior to VEGF-stimulation mea...


Bioorg Med Chem Lett 22: 4979-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.029
BindingDB Entry DOI: 10.7270/Q2XG9SD4
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50420997
PNG
(CHEMBL2086751)
Show SMILES CCN1CCC(CC1)Nc1ccc2NC(=O)C(=C(c3nc4ccc(OC)cc4[nH]3)c3ccccc3)c2c1 |w:17.18|
Show InChI InChI=1S/C30H31N5O2/c1-3-35-15-13-20(14-16-35)31-21-9-11-24-23(17-21)28(30(36)34-24)27(19-7-5-4-6-8-19)29-32-25-12-10-22(37-2)18-26(25)33-29/h4-12,17-18,20,31H,3,13-16H2,1-2H3,(H,32,33)(H,34,36)
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n/an/a 11n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay


Bioorg Med Chem Lett 22: 4979-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.029
BindingDB Entry DOI: 10.7270/Q2XG9SD4
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))
BDBM50420997
PNG
(CHEMBL2086751)
Show SMILES CCN1CCC(CC1)Nc1ccc2NC(=O)C(=C(c3nc4ccc(OC)cc4[nH]3)c3ccccc3)c2c1 |w:17.18|
Show InChI InChI=1S/C30H31N5O2/c1-3-35-15-13-20(14-16-35)31-21-9-11-24-23(17-21)28(30(36)34-24)27(19-7-5-4-6-8-19)29-32-25-12-10-22(37-2)18-26(25)33-29/h4-12,17-18,20,31H,3,13-16H2,1-2H3,(H,32,33)(H,34,36)
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n/an/a 6n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged PDGFRalpha after 2 hrs by luciferase-luciferin coupled chemiluminescence assay


Bioorg Med Chem Lett 22: 4979-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.029
BindingDB Entry DOI: 10.7270/Q2XG9SD4
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50420997
PNG
(CHEMBL2086751)
Show SMILES CCN1CCC(CC1)Nc1ccc2NC(=O)C(=C(c3nc4ccc(OC)cc4[nH]3)c3ccccc3)c2c1 |w:17.18|
Show InChI InChI=1S/C30H31N5O2/c1-3-35-15-13-20(14-16-35)31-21-9-11-24-23(17-21)28(30(36)34-24)27(19-7-5-4-6-8-19)29-32-25-12-10-22(37-2)18-26(25)33-29/h4-12,17-18,20,31H,3,13-16H2,1-2H3,(H,32,33)(H,34,36)
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n/an/a 27n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of KDR in human HUVEC cells assessed as inhibition of VEGF-induced ERK phosphorylation incubated for 1 hr prior to VEGF-stimulation measur...


Bioorg Med Chem Lett 22: 4979-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.029
BindingDB Entry DOI: 10.7270/Q2XG9SD4
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 1


(Homo sapiens (Human))
BDBM50420997
PNG
(CHEMBL2086751)
Show SMILES CCN1CCC(CC1)Nc1ccc2NC(=O)C(=C(c3nc4ccc(OC)cc4[nH]3)c3ccccc3)c2c1 |w:17.18|
Show InChI InChI=1S/C30H31N5O2/c1-3-35-15-13-20(14-16-35)31-21-9-11-24-23(17-21)28(30(36)34-24)27(19-7-5-4-6-8-19)29-32-25-12-10-22(37-2)18-26(25)33-29/h4-12,17-18,20,31H,3,13-16H2,1-2H3,(H,32,33)(H,34,36)
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n/an/a 163n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay


Bioorg Med Chem Lett 22: 4979-85 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.029
BindingDB Entry DOI: 10.7270/Q2XG9SD4
More data for this
Ligand-Target Pair