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BDBM50378297 CHEMBL566105

SMILES: CC(C)n1cnc2c(NCc3ccc(cc3)-c3cccs3)nc(N[C@H]3CC[C@H](N)CC3)nc12

InChI Key: InChIKey=YKJLUQWCJRSTKA-MXVIHJGJSA-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 = 50378297   
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))
BDBM50378297
PNG
(CHEMBL566105)
Show SMILES CC(C)n1cnc2c(NCc3ccc(cc3)-c3cccs3)nc(N[C@H]3CC[C@H](N)CC3)nc12 |r,wU:24.25,wD:27.29,(15.61,-15.74,;16.64,-14.59,;18.14,-14.9,;16.15,-13.13,;17.04,-11.88,;16.13,-10.65,;14.67,-11.13,;13.34,-10.38,;13.33,-8.84,;11.99,-8.07,;10.66,-8.85,;10.67,-10.39,;9.34,-11.17,;8,-10.4,;7.99,-8.86,;9.32,-8.09,;6.67,-11.18,;6.52,-12.71,;5.01,-13.04,;4.24,-11.7,;5.26,-10.56,;12,-11.15,;12.01,-12.69,;10.68,-13.47,;10.69,-15.01,;12.02,-15.77,;12.02,-17.31,;10.69,-18.08,;10.69,-19.62,;9.35,-17.31,;9.35,-15.78,;13.35,-13.45,;14.68,-12.67,)|
Show InChI InChI=1S/C25H31N7S/c1-16(2)32-15-28-22-23(27-14-17-5-7-18(8-6-17)21-4-3-13-33-21)30-25(31-24(22)32)29-20-11-9-19(26)10-12-20/h3-8,13,15-16,19-20H,9-12,14,26H2,1-2H3,(H2,27,29,30,31)/t19-,20-
PDB

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UniProtKB/SwissProt

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antibodypedia
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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 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))
BDBM50378297
PNG
(CHEMBL566105)
Show SMILES CC(C)n1cnc2c(NCc3ccc(cc3)-c3cccs3)nc(N[C@H]3CC[C@H](N)CC3)nc12 |r,wU:24.25,wD:27.29,(15.61,-15.74,;16.64,-14.59,;18.14,-14.9,;16.15,-13.13,;17.04,-11.88,;16.13,-10.65,;14.67,-11.13,;13.34,-10.38,;13.33,-8.84,;11.99,-8.07,;10.66,-8.85,;10.67,-10.39,;9.34,-11.17,;8,-10.4,;7.99,-8.86,;9.32,-8.09,;6.67,-11.18,;6.52,-12.71,;5.01,-13.04,;4.24,-11.7,;5.26,-10.56,;12,-11.15,;12.01,-12.69,;10.68,-13.47,;10.69,-15.01,;12.02,-15.77,;12.02,-17.31,;10.69,-18.08,;10.69,-19.62,;9.35,-17.31,;9.35,-15.78,;13.35,-13.45,;14.68,-12.67,)|
Show InChI InChI=1S/C25H31N7S/c1-16(2)32-15-28-22-23(27-14-17-5-7-18(8-6-17)21-4-3-13-33-21)30-25(31-24(22)32)29-20-11-9-19(26)10-12-20/h3-8,13,15-16,19-20H,9-12,14,26H2,1-2H3,(H2,27,29,30,31)/t19-,20-
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0900n/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