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BDBM50096117 CHEMBL3593294

SMILES: CCN1CCN(CC1)c1cc(Nc2ncc(s2)-c2ccc(NC(=O)OCc3ccccc3)cc2)nc(C)n1

InChI Key: InChIKey=KUYVQTSLRTWYEA-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50096117   
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
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50096117
PNG
(CHEMBL3593294)
Show SMILES CCN1CCN(CC1)c1cc(Nc2ncc(s2)-c2ccc(NC(=O)OCc3ccccc3)cc2)nc(C)n1
Show InChI InChI=1S/C28H31N7O2S/c1-3-34-13-15-35(16-14-34)26-17-25(30-20(2)31-26)33-27-29-18-24(38-27)22-9-11-23(12-10-22)32-28(36)37-19-21-7-5-4-6-8-21/h4-12,17-18H,3,13-16,19H2,1-2H3,(H,32,36)(H,29,30,31,33)
PDB
MMDB

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UniProtKB/SwissProt

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GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 120n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged VEGFR2 kinase domain (V789 to V1356) (unknown origin) expressed in insect Sf9 cells using polyGlu4:Tyr peptide a...


Eur J Med Chem 100: 151-61 (2015)


Article DOI: 10.1016/j.ejmech.2015.05.008
BindingDB Entry DOI: 10.7270/Q25H7J12
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50096117
PNG
(CHEMBL3593294)
Show SMILES CCN1CCN(CC1)c1cc(Nc2ncc(s2)-c2ccc(NC(=O)OCc3ccccc3)cc2)nc(C)n1
Show InChI InChI=1S/C28H31N7O2S/c1-3-34-13-15-35(16-14-34)26-17-25(30-20(2)31-26)33-27-29-18-24(38-27)22-9-11-23(12-10-22)32-28(36)37-19-21-7-5-4-6-8-21/h4-12,17-18H,3,13-16,19H2,1-2H3,(H,32,36)(H,29,30,31,33)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 320n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged Aurora-A kinase domain (S123 to S401) (unknown origin) expressed in insect Sf9 cells using tetra(LRRASLG) peptid...


Eur J Med Chem 100: 151-61 (2015)


Article DOI: 10.1016/j.ejmech.2015.05.008
BindingDB Entry DOI: 10.7270/Q25H7J12
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50096117
PNG
(CHEMBL3593294)
Show SMILES CCN1CCN(CC1)c1cc(Nc2ncc(s2)-c2ccc(NC(=O)OCc3ccccc3)cc2)nc(C)n1
Show InChI InChI=1S/C28H31N7O2S/c1-3-34-13-15-35(16-14-34)26-17-25(30-20(2)31-26)33-27-29-18-24(38-27)22-9-11-23(12-10-22)32-28(36)37-19-21-7-5-4-6-8-21/h4-12,17-18H,3,13-16,19H2,1-2H3,(H,32,36)(H,29,30,31,33)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 83n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of wild type GST-tagged FLT3 kinase domain (Y567 to S993) (unknown origin) expressed in baculovirus infected insect Sf9 cells using Her2 p...


Eur J Med Chem 100: 151-61 (2015)


Article DOI: 10.1016/j.ejmech.2015.05.008
BindingDB Entry DOI: 10.7270/Q25H7J12
More data for this
Ligand-Target Pair