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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 508.6
BDBM148237

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
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM148237
PNG
(US8962630, 46)
Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N3CCN(C[C@@H](O)CO)CC3)nc2n1C1CCCC1 |r|
Show InChI InChI=1S/C26H36N8O3/c1-31(2)25(37)22-13-18-14-28-26(30-24(18)34(22)19-5-3-4-6-19)29-23-8-7-20(15-27-23)33-11-9-32(10-12-33)16-21(36)17-35/h7-8,13-15,19,21,35-36H,3-6,9-12,16-17H2,1-2H3,(H,27,28,29,30)/t21-/m1/s1
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Similars

US Patent
n/an/a>1.50E+4n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The assay was run under the conditions identical to that for CDK1/cyclin B except 0.25 nM CDK1/cyclin B was replaced with 0.3 nM CDK2/cyclin A. A 384...


US Patent US8962630 (2015)


BindingDB Entry DOI: 10.7270/Q2RJ4H6C
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM148237
PNG
(US8962630, 46)
Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N3CCN(C[C@@H](O)CO)CC3)nc2n1C1CCCC1 |r|
Show InChI InChI=1S/C26H36N8O3/c1-31(2)25(37)22-13-18-14-28-26(30-24(18)34(22)19-5-3-4-6-19)29-23-8-7-20(15-27-23)33-11-9-32(10-12-33)16-21(36)17-35/h7-8,13-15,19,21,35-36H,3-6,9-12,16-17H2,1-2H3,(H,27,28,29,30)/t21-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a>1.50E+4n/an/an/an/an/a25



Novartis AG

US Patent


Assay Description
A 384-well microtiter IMAP-FPT (Molecular Devices Trade Mark Technology) endpoint assay was used for CDK1/cyclin B kinase activity measurements. The ...


US Patent US8962630 (2015)


BindingDB Entry DOI: 10.7270/Q2RJ4H6C
More data for this
Ligand-Target Pair