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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 385.4
BDBM50212036

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

Found 2 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
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50212036
PNG
(2-(3-methoxy-4-(pyrrolidin-1-ylmethyl)phenylamino)...)
Show SMILES COc1cc(Nc2ncc(C#N)c(n2)-c2ccccc2)ccc1CN1CCCC1
Show InChI InChI=1S/C23H23N5O/c1-29-21-13-20(10-9-18(21)16-28-11-5-6-12-28)26-23-25-15-19(14-24)22(27-23)17-7-3-2-4-8-17/h2-4,7-10,13,15H,5-6,11-12,16H2,1H3,(H,25,26,27)
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 91n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 activity


Bioorg Med Chem Lett 17: 3266-70 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.021
BindingDB Entry DOI: 10.7270/Q2GQ6XFG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50212036
PNG
(2-(3-methoxy-4-(pyrrolidin-1-ylmethyl)phenylamino)...)
Show SMILES COc1cc(Nc2ncc(C#N)c(n2)-c2ccccc2)ccc1CN1CCCC1
Show InChI InChI=1S/C23H23N5O/c1-29-21-13-20(10-9-18(21)16-28-11-5-6-12-28)26-23-25-15-19(14-24)22(27-23)17-7-3-2-4-8-17/h2-4,7-10,13,15H,5-6,11-12,16H2,1H3,(H,25,26,27)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 9.00E+3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CDK1 activity


Bioorg Med Chem Lett 17: 3266-70 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.021
BindingDB Entry DOI: 10.7270/Q2GQ6XFG
More data for this
Ligand-Target Pair