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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 502.6
BDBM147031

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 4


(Homo sapiens (Human))
BDBM147031
PNG
(US8957074, 71)
Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)C(=O)N3CC[C@@H]4CC[C@H](C3)N4)nc2n1C1CCCC1 |r|
Show InChI InChI=1S/C27H34N8O2/c1-33(2)26(37)22-13-18-15-29-27(32-24(18)35(22)21-5-3-4-6-21)31-23-10-7-17(14-28-23)25(36)34-12-11-19-8-9-20(16-34)30-19/h7,10,13-15,19-21,30H,3-6,8-9,11-12,16H2,1-2H3,(H,28,29,31,32)/t19-,20+/m0/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 5.5n/an/an/an/a7.522



Novartis AG

US Patent


Assay Description
An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was ...


US Patent US8957074 (2015)


BindingDB Entry DOI: 10.7270/Q2K0730S
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM147031
PNG
(US8957074, 71)
Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)C(=O)N3CC[C@@H]4CC[C@H](C3)N4)nc2n1C1CCCC1 |r|
Show InChI InChI=1S/C27H34N8O2/c1-33(2)26(37)22-13-18-15-29-27(32-24(18)35(22)21-5-3-4-6-21)31-23-10-7-17(14-28-23)25(36)34-12-11-19-8-9-20(16-34)30-19/h7,10,13-15,19-21,30H,3-6,8-9,11-12,16H2,1-2H3,(H,28,29,31,32)/t19-,20+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 1.27E+4n/an/an/an/an/a25



Novartis AG

US Patent


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


US Patent US8957074 (2015)


BindingDB Entry DOI: 10.7270/Q2K0730S
More data for this
Ligand-Target Pair