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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 475.6
BDBM148270

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))
BDBM148270
PNG
(US8962630, 80)
Show SMILES CC(C)N1CCC(CC1)c1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)nc1
Show InChI InChI=1S/C27H37N7O/c1-18(2)33-13-11-19(12-14-33)20-9-10-24(28-16-20)30-27-29-17-21-15-23(26(35)32(3)4)34(25(21)31-27)22-7-5-6-8-22/h9-10,15-19,22H,5-8,11-14H2,1-4H3,(H,28,29,30,31)
PDB
MMDB

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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))
BDBM148270
PNG
(US8962630, 80)
Show SMILES CC(C)N1CCC(CC1)c1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)nc1
Show InChI InChI=1S/C27H37N7O/c1-18(2)33-13-11-19(12-14-33)20-9-10-24(28-16-20)30-27-29-17-21-15-23(26(35)32(3)4)34(25(21)31-27)22-7-5-6-8-22/h9-10,15-19,22H,5-8,11-14H2,1-4H3,(H,28,29,30,31)
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