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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 515.6
BDBM419863

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))
BDBM419863
PNG
(US10464927, Compound I-11)
Show SMILES CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3ncnc4n(C5CCCC5)c(C)cc34)nc2)CC1
Show InChI InChI=1S/C28H34FN9/c1-3-36-10-12-37(13-11-36)17-20-8-9-24(30-15-20)34-28-31-16-23(29)26(35-28)25-22-14-19(2)38(21-6-4-5-7-21)27(22)33-18-32-25/h8-9,14-16,18,21H,3-7,10-13,17H2,1-2H3,(H,30,31,34,35)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<20n/an/an/an/an/an/a



Shanghai Xunhe Pharmaceutical Technology Co. Ltd.

US Patent


Assay Description
CDK4: The test compound was dissolved in DMSO and diluted with a kinase buffer solution (20 mM HEPES-pH 7.5, 0.01% Triton X-100, 10 mM MgCl2, 2 mM DT...


US Patent US10464927 (2019)


BindingDB Entry DOI: 10.7270/Q23B62GC
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 6


(Homo sapiens (Human))
BDBM419863
PNG
(US10464927, Compound I-11)
Show SMILES CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3ncnc4n(C5CCCC5)c(C)cc34)nc2)CC1
Show InChI InChI=1S/C28H34FN9/c1-3-36-10-12-37(13-11-36)17-20-8-9-24(30-15-20)34-28-31-16-23(29)26(35-28)25-22-14-19(2)38(21-6-4-5-7-21)27(22)33-18-32-25/h8-9,14-16,18,21H,3-7,10-13,17H2,1-2H3,(H,30,31,34,35)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 300n/an/an/an/an/an/a



Shanghai Xunhe Pharmaceutical Technology Co. Ltd.

US Patent


Assay Description
CDK6: The test compound was dissolved in DMSO and diluted with a kinase buffer solution (20 mM HEPES-pH 7.5, 0.01% Triton X-100, 10 mM MgCl2, 2 mM D...


US Patent US10464927 (2019)


BindingDB Entry DOI: 10.7270/Q23B62GC
More data for this
Ligand-Target Pair