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BDBM50378300 CHEMBL565930

SMILES: CC(C)n1cnc2c(NCc3ccc(cc3)-c3ccccn3)nc(N[C@H]3CC[C@H](N)CC3)nc12

InChI Key: InChIKey=BPFHXLYKZFEZRE-MEMLXQNLSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50378300   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (Human))
BDBM50378300
PNG
(CHEMBL565930)
Show SMILES CC(C)n1cnc2c(NCc3ccc(cc3)-c3ccccn3)nc(N[C@H]3CC[C@H](N)CC3)nc12 |r,wU:25.26,wD:28.30,(30.73,-2.5,;31.76,-1.35,;33.26,-1.65,;31.27,.11,;32.16,1.36,;31.25,2.6,;29.79,2.11,;28.46,2.87,;28.45,4.41,;27.11,5.17,;25.78,4.4,;25.79,2.85,;24.46,2.08,;23.12,2.85,;23.11,4.38,;24.44,5.16,;21.79,2.08,;21.8,.53,;20.46,-.25,;19.13,.52,;19.13,2.07,;20.46,2.84,;27.12,2.09,;27.13,.56,;25.8,-.22,;25.81,-1.76,;27.14,-2.52,;27.14,-4.07,;25.81,-4.84,;25.81,-6.38,;24.47,-4.07,;24.47,-2.53,;28.47,-.21,;29.8,.58,)|
Show InChI InChI=1S/C26H32N8/c1-17(2)34-16-30-23-24(32-26(33-25(23)34)31-21-12-10-20(27)11-13-21)29-15-18-6-8-19(9-7-18)22-5-3-4-14-28-22/h3-9,14,16-17,20-21H,10-13,15,27H2,1-2H3,(H2,29,31,32,33)/t20-,21-
PDB

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UniProtKB/SwissProt

B.MOAD
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.200n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cdk2/cyclinA


Bioorg Med Chem Lett 19: 6613-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.011
BindingDB Entry DOI: 10.7270/Q2M32WPQ
More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM50378300
PNG
(CHEMBL565930)
Show SMILES CC(C)n1cnc2c(NCc3ccc(cc3)-c3ccccn3)nc(N[C@H]3CC[C@H](N)CC3)nc12 |r,wU:25.26,wD:28.30,(30.73,-2.5,;31.76,-1.35,;33.26,-1.65,;31.27,.11,;32.16,1.36,;31.25,2.6,;29.79,2.11,;28.46,2.87,;28.45,4.41,;27.11,5.17,;25.78,4.4,;25.79,2.85,;24.46,2.08,;23.12,2.85,;23.11,4.38,;24.44,5.16,;21.79,2.08,;21.8,.53,;20.46,-.25,;19.13,.52,;19.13,2.07,;20.46,2.84,;27.12,2.09,;27.13,.56,;25.8,-.22,;25.81,-1.76,;27.14,-2.52,;27.14,-4.07,;25.81,-4.84,;25.81,-6.38,;24.47,-4.07,;24.47,-2.53,;28.47,-.21,;29.8,.58,)|
Show InChI InChI=1S/C26H32N8/c1-17(2)34-16-30-23-24(32-26(33-25(23)34)31-21-12-10-20(27)11-13-21)29-15-18-6-8-19(9-7-18)22-5-3-4-14-28-22/h3-9,14,16-17,20-21H,10-13,15,27H2,1-2H3,(H2,29,31,32,33)/t20-,21-
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.100n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of Cdk2/cyclinE


Bioorg Med Chem Lett 19: 6613-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.011
BindingDB Entry DOI: 10.7270/Q2M32WPQ
More data for this
Ligand-Target Pair